2-[2-(2-{2-[2-(2-{[(benzyloxy)carbonyl]amino}-3-(1H-indol-3-yl)propanamido)-4-methylpentanamido]-5-carbamimidamidopentanamido}-6-{[(tert-butoxy)carbonyl]amino}hexanamido)-6-{[2-(tert-butoxy)-2-oxoethyl]amino}hexanamido]-4-methylpentanoic acid

• ChemBase ID: 191432
• Molecular Formular: C60H94N12O13
• Molecular Mass: 1191.46096
• Monoisotopic Mass: 1190.70633113
• SMILES: c1(c[nH]c2c1cccc2)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CC(C)C)CCCCNCC(=O)OC(C)(C)C)CCCCNC(=O)OC(C)(C)C)CCCNC(=N)N)CC(C)C)NC(=O)OCc1ccccc1
• Canonical SMILES: CC(OC(=O)CNCCCCC(C(=O)NC(C(=O)O)CC(C)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)OCc1ccccc1)CC(C)C)CCCNC(=N)N)CCCCNC(=O)OC(C)(C)C)(C)C
• InChI: InChI=1S/C60H94N12O13/c1-37(2)31-46(70-54(78)47(33-40-34-66-42-24-15-14-23-41(40)42)72-58(82)83-36-39-21-12-11-13-22-39)53(77)69-45(27-20-30-64-56(61)62)51(75)67-43(26-17-19-29-65-57(81)85-60(8,9)10)50(74)68-44(52(76)71-48(55(79)80)32-38(3)4)25-16-18-28-63-35-49(73)84-59(5,6)7/h11-15,21-24,34,37-38,43-48,63,66H,16-20,25-33,35-36H2,1-10H3,(H,65,81)(H,67,75)(H,68,74)(H,69,77)(H,70,78)(H,71,76)(H,72,82)(H,79,80)(H4,61,62,64)
• InChIKey: RGECYIFFRKSNLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-{2-[2-(2-{[(benzyloxy)carbonyl]amino}-3-(1H-indol-3-yl)propanamido)-4-methylpentanamido]-5-carbamimidamidopentanamido}-6-{[(tert-butoxy)carbonyl]amino}hexanamido)-6-{[2-(tert-butoxy)-2-oxoethyl]amino}hexanamido]-4-methylpentanoic acid
• IUPAC Traditional name: 2-[2-(2-{2-[2-(2-{[(benzyloxy)carbonyl]amino}-3-(1H-indol-3-yl)propanamido)-4-methylpentanamido]-5-carbamimidamidopentanamido}-6-[(tert-butoxycarbonyl)amino]hexanamido)-6-{[2-(tert-butoxy)-2-oxoethyl]amino}hexanamido]-4-methylpentanoic acid

Database IDs

• PubChem SID: 164247342
• PubChem CID: 3719102

CALCULATED PROPERTIES

• Acid pKa: 3.5959284
• H Acceptors: 14
• H Donor: 13
• LogD (pH = 5.5): 1.7168795
• LogD (pH = 7.4): 2.8683712
• Log P: 2.9449208
• Molar Refractivity: 328.0741 cm^3
• Polarizability: 125.57919 Å^3
• Polar Surface Area: 375.48 Å^2
• Rotatable Bonds: 41
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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