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103424-74-4 molecular structure
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2-[2-(2-{2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}propanamido)-3-methylbutanamido]-3-methylbutanamido}-3-carbamoylpropanamido)-3-carboxypropanamido]-4-methylpentanoic acid

ChemBase ID: 103887
Molecular Formular: C38H59N9O13
Molecular Mass: 849.92756
Monoisotopic Mass: 849.42323299
SMILES and InChIs

SMILES:
CC(C)CC(NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)N)NC(=O)C(NC(=O)C(NC(=O)C(C)NC(=O)CNC(=O)C(N)Cc1ccc(O)cc1)C(C)C)C(C)C)C(=O)O
Canonical SMILES:
CC(CC(C(=O)O)NC(=O)C(NC(=O)C(NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C(NC(=O)CNC(=O)C(Cc1ccc(cc1)O)N)C)CC(=O)N)CC(=O)O)C
InChI:
InChI=1S/C38H59N9O13/c1-17(2)12-26(38(59)60)45-35(56)25(15-29(51)52)43-34(55)24(14-27(40)49)44-36(57)30(18(3)4)47-37(58)31(19(5)6)46-32(53)20(7)42-28(50)16-41-33(54)23(39)13-21-8-10-22(48)11-9-21/h8-11,17-20,23-26,30-31,48H,12-16,39H2,1-7H3,(H2,40,49)(H,41,54)(H,42,50)(H,43,55)(H,44,57)(H,45,56)(H,46,53)(H,47,58)(H,51,52)(H,59,60)
InChIKey:
URCVABGAANCWFR-UHFFFAOYSA-N

Cite this record

CBID:103887 http://www.chembase.cn/molecule-103887.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[2-(2-{2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}propanamido)-3-methylbutanamido]-3-methylbutanamido}-3-carbamoylpropanamido)-3-carboxypropanamido]-4-methylpentanoic acid
IUPAC Traditional name
2-[2-(2-{2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}propanamido)-3-methylbutanamido]-3-methylbutanamido}-3-carbamoylpropanamido)-3-carboxypropanamido]-4-methylpentanoic acid
Synonyms
TYR-GLY-ALA-VAL-VAL-ASN-ASP-LEU
Tyr-Gly-Ala-Val-Val-Asn-Asp-Leu
CAS Number
103424-74-4
PubChem SID
162091569
PubChem CID
15611604

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 15611604 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.248278  H Acceptors 14 
H Donor 12  LogD (pH = 5.5) -6.4314003 
LogD (pH = 7.4) -8.2178545  Log P -5.2204986 
Molar Refractivity 209.2429 cm3 Polarizability 82.4488 Å3
Polar Surface Area 367.64 Å2 Rotatable Bonds 25 
Lipinski's Rule of Five false 

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
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02153187 external link
Herpes virus ribonucleotide reductase inhibitor.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Cohen, E.A., Nature, 321: 441, (1986).
  • • Dutia, B.M., Nature, 321: 439, (1986).
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PATENTS

PATENTS

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INTERNET

INTERNET

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