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125455-56-3 molecular structure
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4-{[({1-[(1-{[1-({1-[(4-carbamimidamido-1-{[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}butyl)carbamoyl]ethyl}carbamoyl)-2-hydroxyethyl]carbamoyl}-2-phenylethyl)carbamoyl]-2-phenylethyl}carbamoyl)methyl]carbamoyl}-4-[2-(3-carbamoyl-2-{2-[3-carbamoyl-2-(3-methyl-2-{2-[(5-oxopyrrolidin-2-yl)formamido]acetamido}butanamido)propanamido]-3-carboxypropanamido}propanamido)-4-carboxybutanamido]butanoic acid

ChemBase ID: 132178
Molecular Formular: C75H102N20O27
Molecular Mass: 1715.73018
Monoisotopic Mass: 1714.7223281
SMILES and InChIs

SMILES:
CC(C)C(C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(Cc1ccc(cc1)O)C(=O)O)NC(=O)CNC(=O)C1CCC(=O)N1
Canonical SMILES:
OCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)Cc1ccc(cc1)O)CCCNC(=N)N)C)NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(C(C)C)NC(=O)CNC(=O)C1CCC(=O)N1)CC(=O)N)CC(=O)O)CC(=O)N)CCC(=O)O)CCC(=O)O)Cc1ccccc1
InChI:
InChI=1S/C75H102N20O27/c1-36(2)61(95-57(102)34-82-63(110)43-20-23-55(100)84-43)73(120)92-49(31-54(77)99)70(117)91-50(32-60(107)108)71(118)90-48(30-53(76)98)69(116)88-45(22-25-59(105)106)66(113)87-44(21-24-58(103)104)64(111)81-33-56(101)85-46(27-38-11-6-4-7-12-38)67(114)89-47(28-39-13-8-5-9-14-39)68(115)94-52(35-96)72(119)83-37(3)62(109)86-42(15-10-26-80-75(78)79)65(112)93-51(74(121)122)29-40-16-18-41(97)19-17-40/h4-9,11-14,16-19,36-37,42-52,61,96-97H,10,15,20-35H2,1-3H3,(H2,76,98)(H2,77,99)(H,81,111)(H,82,110)(H,83,119)(H,84,100)(H,85,101)(H,86,109)(H,87,113)(H,88,116)(H,89,114)(H,90,118)(H,91,117)(H,92,120)(H,93,112)(H,94,115)(H,95,102)(H,103,104)(H,105,106)(H,107,108)(H,121,122)(H4,78,79,80)
InChIKey:
CBTOVBRASMPNTA-UHFFFAOYSA-N

Cite this record

CBID:132178 http://www.chembase.cn/molecule-132178.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{[({1-[(1-{[1-({1-[(4-carbamimidamido-1-{[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}butyl)carbamoyl]ethyl}carbamoyl)-2-hydroxyethyl]carbamoyl}-2-phenylethyl)carbamoyl]-2-phenylethyl}carbamoyl)methyl]carbamoyl}-4-[2-(3-carbamoyl-2-{2-[3-carbamoyl-2-(3-methyl-2-{2-[(5-oxopyrrolidin-2-yl)formamido]acetamido}butanamido)propanamido]-3-carboxypropanamido}propanamido)-4-carboxybutanamido]butanoic acid
IUPAC Traditional name
4-{[({1-[(1-{[1-({1-[(4-carbamimidamido-1-{[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}butyl)carbamoyl]ethyl}carbamoyl)-2-hydroxyethyl]carbamoyl}-2-phenylethyl)carbamoyl]-2-phenylethyl}carbamoyl)methyl]carbamoyl}-4-[2-(3-carbamoyl-2-{2-[3-carbamoyl-2-(3-methyl-2-{2-[(5-oxopyrrolidin-2-yl)formamido]acetamido}butanamido)propanamido]-3-carboxypropanamido}propanamido)-4-carboxybutanamido]butanoic acid
Synonyms
Fibrinopeptide B-Tyr
CAS Number
125455-56-3
MDL Number
MFCD00076441
PubChem SID
162226455
24894948
PubChem CID
16132941

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
F7767 external link Add to cart Please log in.
Data Source Data ID
PubChem 16132941 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.970513  H Acceptors 30 
H Donor 26  LogD (pH = 5.5) -16.99491 
LogD (pH = 7.4) -21.709475  Log P -12.150723 
Molar Refractivity 424.398 cm3 Polarizability 161.5553 Å3
Polar Surface Area 774.24 Å2 Rotatable Bonds 53 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety 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

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - F7767 external link
Amino Acid Sequence
pGlu-Gly-Val-Asn-Asp-Asn-Glu-Glu-Gly-Phe-Phe-Ser-Ala-Arg-Tyr

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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