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129356-77-0 molecular structure
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4-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]-4-carbamoylbutanamido}-4-[(1-{[1-({4-carbamimidamido-1-[(4-carbamimidamido-1-{[1-({1-[(2-{2-[(1-carboxy-2-methylpropyl)carbamoyl]pyrrolidin-1-yl}-2-oxoethyl)carbamoyl]-2-phenylethyl}carbamoyl)-2-phenylethyl]carbamoyl}butyl)carbamoyl]butyl}carbamoyl)-2-phenylethyl]carbamoyl}ethyl)carbamoyl]butanoic acid

ChemBase ID: 132151
Molecular Formular: C73H101N19O17
Molecular Mass: 1516.70014
Monoisotopic Mass: 1515.76228287
SMILES and InChIs

SMILES:
CC(C)C(C(=O)O)NC(=O)C1CCCN1C(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(Cc1ccc(cc1)O)N
Canonical SMILES:
NC(=N)NCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N1CCCC1C(=O)NC(C(=O)O)C(C)C)Cc1ccccc1)Cc1ccccc1)CCCNC(=N)N)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(Cc1ccc(cc1)O)N)CCC(=O)N)CCC(=O)O)C)Cc1ccccc1
InChI:
InChI=1S/C73H101N19O17/c1-41(2)60(71(108)109)91-70(107)56-24-15-35-92(56)58(95)40-82-63(100)53(37-43-16-7-4-8-17-43)89-69(106)55(39-45-20-11-6-12-21-45)90-66(103)50(23-14-34-81-73(78)79)85-65(102)49(22-13-33-80-72(76)77)86-68(105)54(38-44-18-9-5-10-19-44)88-61(98)42(3)83-64(101)52(30-32-59(96)97)87-67(104)51(29-31-57(75)94)84-62(99)48(74)36-46-25-27-47(93)28-26-46/h4-12,16-21,25-28,41-42,48-56,60,93H,13-15,22-24,29-40,74H2,1-3H3,(H2,75,94)(H,82,100)(H,83,101)(H,84,99)(H,85,102)(H,86,105)(H,87,104)(H,88,98)(H,89,106)(H,90,103)(H,91,107)(H,96,97)(H,108,109)(H4,76,77,80)(H4,78,79,81)
InChIKey:
DBJLFIMKNWBLRQ-UHFFFAOYSA-N

Cite this record

CBID:132151 http://www.chembase.cn/molecule-132151.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]-4-carbamoylbutanamido}-4-[(1-{[1-({4-carbamimidamido-1-[(4-carbamimidamido-1-{[1-({1-[(2-{2-[(1-carboxy-2-methylpropyl)carbamoyl]pyrrolidin-1-yl}-2-oxoethyl)carbamoyl]-2-phenylethyl}carbamoyl)-2-phenylethyl]carbamoyl}butyl)carbamoyl]butyl}carbamoyl)-2-phenylethyl]carbamoyl}ethyl)carbamoyl]butanoic acid
IUPAC Traditional name
4-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]-4-carbamoylbutanamido}-4-[(1-{[1-({4-carbamimidamido-1-[(4-carbamimidamido-1-{[1-({1-[(2-{2-[(1-carboxy-2-methylpropyl)carbamoyl]pyrrolidin-1-yl}-2-oxoethyl)carbamoyl]-2-phenylethyl}carbamoyl)-2-phenylethyl]carbamoyl}butyl)carbamoyl]butyl}carbamoyl)-2-phenylethyl]carbamoyl}ethyl)carbamoyl]butanoic acid
Synonyms
Tyr-Gln-Glu-Ala-Phe-Arg-Arg-Phe-Phe-Gly-Pro-Val
[Tyr38, Phe42,46]-Osteocalcin fragment 38-49 human
CAS Number
129356-77-0
MDL Number
MFCD00076321
PubChem SID
162226428
PubChem CID
16133116

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
O4632 external link Add to cart Please log in.
Data Source Data ID
PubChem 16133116 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2775555  H Acceptors 24 
H Donor 21  LogD (pH = 5.5) -8.37253 
LogD (pH = 7.4) -6.693218  Log P -6.332445 
Molar Refractivity 413.671 cm3 Polarizability 152.6041 Å3
Polar Surface Area 599.05 Å2 Rotatable Bonds 45 
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

REFERENCES

REFERENCES

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PATENTS

PATENTS

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