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: 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 103424-74-4
• PubChem SID: 162091569
• PubChem CID: 15611604

CALCULATED PROPERTIES

• 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 cm^3
• Polarizability: 82.4488 Å^3
• Polar Surface Area: 367.64 Å^2
• Rotatable Bonds: 25
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

DETAILS

MP Biomedicals - 02153187

Herpes virus ribonucleotide reductase inhibitor.

REFERENCES

• Cohen, E.A., Nature, 321: 441, (1986).
• Dutia, B.M., Nature, 321: 439, (1986).