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66641-26-7 molecular structure
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3-({4-carbamimidamido-1-[(1-{[1-({1-[(1-{2-[(1-{[1-({1-[(1-{[1-({1-[(1-carboxy-2-hydroxyethyl)carbamoyl]-2-(4-hydroxyphenyl)ethyl}carbamoyl)-2-methylpropyl]carbamoyl}-3-methylbutyl)carbamoyl]-3-methylbutyl}carbamoyl)-2-(1H-imidazol-5-yl)ethyl]carbamoyl}-2-phenylethyl)carbamoyl]pyrrolidin-1-yl}-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl)carbamoyl]-2-methylbutyl}carbamoyl)-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-methylpropyl)carbamoyl]butyl}carbamoyl)-3-acetamidopropanoic acid

ChemBase ID: 103753
Molecular Formular: C87H125N21O21
Molecular Mass: 1801.0515
Monoisotopic Mass: 1799.93589013
SMILES and InChIs

SMILES:
CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(=O)O)NC(=O)C)C(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CO)C(=O)O
Canonical SMILES:
OCC(C(=O)O)NC(=O)C(NC(=O)C(C(C)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C1CCCN1C(=O)C(NC(=O)C(C(CC)C)NC(=O)C(NC(=O)C(C(C)C)NC(=O)C(NC(=O)C(NC(=O)C)CC(=O)O)CCCNC(=N)N)Cc1ccc(cc1)O)Cc1cnc[nH]1)Cc1ccccc1)Cc1cnc[nH]1)CC(C)C)CC(C)C)Cc1ccc(cc1)O
InChI:
InChI=1S/C87H125N21O21/c1-12-49(10)72(107-80(122)63(36-53-24-28-57(112)29-25-53)102-82(124)70(47(6)7)105-73(115)58(20-16-30-92-87(88)89)96-78(120)65(39-69(113)114)95-50(11)110)84(126)103-66(38-55-41-91-44-94-55)85(127)108-31-17-21-68(108)81(123)100-61(34-51-18-14-13-15-19-51)75(117)99-64(37-54-40-90-43-93-54)77(119)97-59(32-45(2)3)74(116)98-60(33-46(4)5)79(121)106-71(48(8)9)83(125)101-62(35-52-22-26-56(111)27-23-52)76(118)104-67(42-109)86(128)129/h13-15,18-19,22-29,40-41,43-49,58-68,70-72,109,111-112H,12,16-17,20-21,30-39,42H2,1-11H3,(H,90,93)(H,91,94)(H,95,110)(H,96,120)(H,97,119)(H,98,116)(H,99,117)(H,100,123)(H,101,125)(H,102,124)(H,103,126)(H,104,118)(H,105,115)(H,106,121)(H,107,122)(H,113,114)(H,128,129)(H4,88,89,92)
InChIKey:
IUJUQXJOVSWPHY-UHFFFAOYSA-N

Cite this record

CBID:103753 http://www.chembase.cn/molecule-103753.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-({4-carbamimidamido-1-[(1-{[1-({1-[(1-{2-[(1-{[1-({1-[(1-{[1-({1-[(1-carboxy-2-hydroxyethyl)carbamoyl]-2-(4-hydroxyphenyl)ethyl}carbamoyl)-2-methylpropyl]carbamoyl}-3-methylbutyl)carbamoyl]-3-methylbutyl}carbamoyl)-2-(1H-imidazol-5-yl)ethyl]carbamoyl}-2-phenylethyl)carbamoyl]pyrrolidin-1-yl}-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl)carbamoyl]-2-methylbutyl}carbamoyl)-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-methylpropyl)carbamoyl]butyl}carbamoyl)-3-acetamidopropanoic acid
IUPAC Traditional name
3-({4-carbamimidamido-1-[(1-{[1-({1-[(1-{2-[(1-{[1-({1-[(1-{[1-({1-[(1-carboxy-2-hydroxyethyl)carbamoyl]-2-(4-hydroxyphenyl)ethyl}carbamoyl)-2-methylpropyl]carbamoyl}-3-methylbutyl)carbamoyl]-3-methylbutyl}carbamoyl)-2-(3H-imidazol-4-yl)ethyl]carbamoyl}-2-phenylethyl)carbamoyl]pyrrolidin-1-yl}-3-(3H-imidazol-4-yl)-1-oxopropan-2-yl)carbamoyl]-2-methylbutyl}carbamoyl)-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-methylpropyl)carbamoyl]butyl}carbamoyl)-3-acetamidopropanoic acid
Synonyms
Acetyl-Asp-Arg-Val-Tyr-Ile-His-Pro-Phe-His-Leu-Leu-Val-Tyr-Ser
N-Acetyl-Renin Substrate Tetradecapeptide
ANGIOTENSINOGEN,N-Acetyl-Fragment 1-14
Ac-Asp-Arg-Val-Tyr-Ile-His-Pro-Phe-His-Leu-Leu-Val-Tyr-Ser
N-Acetyl-Renin Substrate Tetradecapeptide porcine
CAS Number
66641-26-7
MDL Number
MFCD00133568
PubChem SID
162103104
24899380
PubChem CID
16132996

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16132996 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Lipinski's Rule of Five false  Acid pKa 3.097517 
H Acceptors 26  H Donor 23 
LogD (pH = 5.5) -5.936122  LogD (pH = 7.4) -6.617992 
Log P -6.506389  Molar Refractivity 475.3785 cm3
Polarizability 180.82693 Å3 Polar Surface Area 653.16 Å2
Rotatable Bonds 52 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥97% (HPLC) expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02152754 external link
Source/Species: Porcine
Sigma Aldrich - R5380 external link
Amino Acid Sequence
NAc-Asp-Arg-Val-Tyr-Ile-His-Pro-Phe-His-Leu-Leu-Val-Tyr-Ser

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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