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115760-58-2 molecular structure
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2-{[1-(6-amino-2-{[1-(2-amino-5-carbamimidamidopentanoyl)pyrrolidin-2-yl]formamido}hexanoyl)pyrrolidin-2-yl]formamido}-N-{3-carbamoyl-1-[(1-{[1-({1-[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]-2-(1H-imidazol-5-yl)ethyl}carbamoyl)-2-phenylethyl]carbamoyl}-2-phenylethyl)carbamoyl]propyl}pentanediamide

ChemBase ID: 131665
Molecular Formular: C67H102N20O13S
Molecular Mass: 1427.71798
Monoisotopic Mass: 1426.76559442
SMILES and InChIs

SMILES:
CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C1CCCN1C(=O)C(CCCNC(=N)N)N
Canonical SMILES:
NCCCCC(C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CCSC)CC(C)C)Cc1[nH]cnc1)Cc1ccccc1)Cc1ccccc1)CCC(=O)N)CCC(=O)N)NC(=O)C1CCCN1C(=O)C(CCCNC(=N)N)N
InChI:
InChI=1S/C67H102N20O13S/c1-39(2)33-48(59(93)78-44(56(72)90)27-32-101-3)82-62(96)51(36-42-37-75-38-77-42)85-61(95)50(35-41-17-8-5-9-18-41)84-60(94)49(34-40-15-6-4-7-16-40)83-58(92)45(23-25-54(70)88)79-57(91)46(24-26-55(71)89)80-63(97)53-22-14-31-87(53)66(100)47(20-10-11-28-68)81-64(98)52-21-13-30-86(52)65(99)43(69)19-12-29-76-67(73)74/h4-9,15-18,37-39,43-53H,10-14,19-36,68-69H2,1-3H3,(H2,70,88)(H2,71,89)(H2,72,90)(H,75,77)(H,78,93)(H,79,91)(H,80,97)(H,81,98)(H,82,96)(H,83,92)(H,84,94)(H,85,95)(H4,73,74,76)
InChIKey:
XHAKZELSORWGBB-UHFFFAOYSA-N

Cite this record

CBID:131665 http://www.chembase.cn/molecule-131665.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[1-(6-amino-2-{[1-(2-amino-5-carbamimidamidopentanoyl)pyrrolidin-2-yl]formamido}hexanoyl)pyrrolidin-2-yl]formamido}-N-{3-carbamoyl-1-[(1-{[1-({1-[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]-2-(1H-imidazol-5-yl)ethyl}carbamoyl)-2-phenylethyl]carbamoyl}-2-phenylethyl)carbamoyl]propyl}pentanediamide
IUPAC Traditional name
2-{[1-(6-amino-2-{[1-(2-amino-5-carbamimidamidopentanoyl)pyrrolidin-2-yl]formamido}hexanoyl)pyrrolidin-2-yl]formamido}-N-{3-carbamoyl-1-[(1-{[1-({1-[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]-2-(3H-imidazol-4-yl)ethyl}carbamoyl)-2-phenylethyl]carbamoyl}-2-phenylethyl)carbamoyl]propyl}pentanediamide
Synonyms
D-Arg-D-Pro-Lys-Pro-Gln-Gln-D-Phe-Phe-D-His-Leu-Met-NH2
[D-Arg1, D-Pro2, D-Phe7, D-His9]-Substance P
CAS Number
115760-58-2
MDL Number
MFCD00133836
PubChem SID
162225942
PubChem CID
5062078

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
S3639 external link Add to cart Please log in.
Data Source Data ID
PubChem 5062078 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.955285  H Acceptors 19 
H Donor 17  LogD (pH = 5.5) -13.284638 
LogD (pH = 7.4) -10.71556  Log P -5.7178717 
Molar Refractivity 384.1969 cm3 Polarizability 145.71248 Å3
Polar Surface Area 545.31 Å2 Rotatable Bonds 44 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
Compostion
Peptide content, ~70% expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - S3639 external link
Biochem/physiol Actions
Substance P antagonist

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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