5-(tert-butoxy)-2-(2-{2-[5-(tert-butoxy)-2-(2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-(methylsulfanyl)butanamido)-5-oxopentanamido]-4-carbamimidamidobutanamido}-3-methylbutanamido)-5-oxopentanoic acid

• ChemBase ID: 181615
• Molecular Formular: C48H70N8O12S
• Molecular Mass: 983.1808
• Monoisotopic Mass: 982.48339072
• SMILES: C(=O)(C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)OCC1c2c(c3c1cccc3)cccc2)CCSC)CCC(=O)OC(C)(C)C)CCNC(=N)N)C(C)C)NC(C(=O)O)CCC(=O)OC(C)(C)C
• Canonical SMILES: CSCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CCC(=O)OC(C)(C)C)C(C)C)CCNC(=N)N)CCC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C48H70N8O12S/c1-27(2)39(43(62)54-36(44(63)64)19-21-38(58)68-48(6,7)8)56-42(61)34(22-24-51-45(49)50)53-40(59)33(18-20-37(57)67-47(3,4)5)52-41(60)35(23-25-69-9)55-46(65)66-26-32-30-16-12-10-14-28(30)29-15-11-13-17-31(29)32/h10-17,27,32-36,39H,18-26H2,1-9H3,(H,52,60)(H,53,59)(H,54,62)(H,55,65)(H,56,61)(H,63,64)(H4,49,50,51)
• InChIKey: ZVUSEYQFKUIJED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(tert-butoxy)-2-(2-{2-[5-(tert-butoxy)-2-(2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-(methylsulfanyl)butanamido)-5-oxopentanamido]-4-carbamimidamidobutanamido}-3-methylbutanamido)-5-oxopentanoic acid
• IUPAC Traditional name: 5-(tert-butoxy)-2-(2-{2-[5-(tert-butoxy)-2-(2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-(methylsulfanyl)butanamido)-5-oxopentanamido]-4-carbamimidamidobutanamido}-3-methylbutanamido)-5-oxopentanoic acid

Database IDs

• PubChem SID: 164237525
• PubChem CID: 3713352

CALCULATED PROPERTIES

• Polarizability: 101.78486 Å^3
• Polar Surface Area: 306.53 Å^2
• Rotatable Bonds: 30
• Lipinski's Rule of Five: false
• LogD (pH = 7.4): 1.0589563
• Log P: 1.0589136
• Molar Refractivity: 267.3624 cm^3
• Acid pKa: 3.5977397
• H Acceptors: 12
• H Donor: 9
• LogD (pH = 5.5): 1.0545576

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Rare Derivatives of Natural Compounds