4-[[2-[1-acetyloxy-3-[[2-[(1,2-dimethylpyrrolidine-2-carbonyl)amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-2-methylpentanoic acid

C67H96N12O15S — CID 139291193

About 4-[[2-[1-acetyloxy-3-[[2-[(1,2-dimethylpyrrolidine-2-carbonyl)amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-2-methylpentanoic acid

4-[[2-[1-acetyloxy-3-[[2-[(1,2-dimethylpyrrolidine-2-carbonyl)amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-2-methylpentanoic acid (PubChem CID 139291193) has the molecular formula C67H96N12O15S and a molecular weight of 1341.64 g/mol. Its IUPAC name is 4-[[2-[1-acetyloxy-3-[[2-[(1,2-dimethylpyrrolidine-2-carbonyl)amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-2-methylpentanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[1-acetyloxy-3-[[2-[(1,2-dimethylpyrrolidine-2-carbonyl)amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-2-methylpentanoic acid
• PubChem CID: 139291193
• Molecular Formula: C67H96N12O15S
• Molecular Weight: 1341.64 g/mol
• Exact Mass: 1340.68
• IUPAC Name: 4-[[2-[1-acetyloxy-3-[[2-[(1,2-dimethylpyrrolidine-2-carbonyl)amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-2-methylpentanoic acid
• SMILES: CCC(C)C(NC(=O)C1(C)CCCN1C)C(=O)N(C)C(CC(OC(C)=O)c1nc(C(=O)NC(Cc2ccc(NC(=O)OCc3ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)CCCCCN4C(=O)C=CC4=O)C(C)C)cc3)cc2)CC(C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C67H96N12O15S/c1-12-41(6)57(76-64(90)67(9)30-17-32-77(67)10)62(87)78(11)51(39(2)3)36-52(94-43(8)80)61-74-50(38-95-61)59(85)71-48(34-42(7)63(88)89)35-44-20-24-47(25-21-44)72-66(92)93-37-45-22-26-46(27-23-45)70-58(84)49(18-16-31-69-65(68)91)73-60(86)56(40(4)5)75-53(81)19-14-13-15-33-79-54(82)28-29-55(79)83/h20-29,38-42,48-49,51-52,56-57H,12-19,30-37H2,1-11H3,(H,70,84)(H,71,85)(H,72,92)(H,73,86)(H,75,81)(H,76,90)(H,88,89)(H3,68,69,91)
• InChIKey: OTCQSPKAZZDENY-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 376.37 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 37
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1341.64
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[1-acetyloxy-3-[[2-[(1,2-dimethylpyrrolidine-2-carbonyl)amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-2-methylpentanoic acid?

The IUPAC name of 4-[[2-[1-acetyloxy-3-[[2-[(1,2-dimethylpyrrolidine-2-carbonyl)amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-2-methylpentanoic acid (CID 139291193) is 4-[[2-[1-acetyloxy-3-[[2-[(1,2-dimethylpyrrolidine-2-carbonyl)amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-2-methylpentanoic acid.

What is the SMILES notation for 4-[[2-[1-acetyloxy-3-[[2-[(1,2-dimethylpyrrolidine-2-carbonyl)amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-2-methylpentanoic acid?

The canonical SMILES for 4-[[2-[1-acetyloxy-3-[[2-[(1,2-dimethylpyrrolidine-2-carbonyl)amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-2-methylpentanoic acid is CCC(C)C(NC(=O)C1(C)CCCN1C)C(=O)N(C)C(CC(OC(C)=O)c1nc(C(=O)NC(Cc2ccc(NC(=O)OCc3ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)CCCCCN4C(=O)C=CC4=O)C(C)C)cc3)cc2)CC(C)C(=O)O)cs1)C(C)C.

What is the InChIKey of 4-[[2-[1-acetyloxy-3-[[2-[(1,2-dimethylpyrrolidine-2-carbonyl)amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-2-methylpentanoic acid?

The InChIKey is OTCQSPKAZZDENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H96N12O15S/c1-12-41(6)57(76-64(90)67(9)30-17-32-77(67)10)62(87)78(11)51(39(2)3)36-52(94-43(8)80)61-74-50(38-95-61)59(85)71-48(34-42(7)63(88)89)35-44-20-24-47(25-21-44)72-66(92)93-37-45-22-26-46(27-23-45)70-58(84)49(18-16-31-69-65(68)91)73-60(86)56(40(4)5)75-53(81)19-14-13-15-33-79-54(82)28-29-55(79)83/h20-29,38-42,48-49,51-52,56-57H,12-19,30-37H2,1-11H3,(H,70,84)(H,71,85)(H,72,92)(H,73,86)(H,75,81)(H,76,90)(H,88,89)(H3,68,69,91).

What are the key properties of 4-[[2-[1-acetyloxy-3-[[2-[(1,2-dimethylpyrrolidine-2-carbonyl)amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-2-methylpentanoic acid?

4-[[2-[1-acetyloxy-3-[[2-[(1,2-dimethylpyrrolidine-2-carbonyl)amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-2-methylpentanoic acid has a molecular weight of 1341.64 g/mol, XLogP of 6.33, 37 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[1-acetyloxy-3-[[2-[(1,2-dimethylpyrrolidine-2-carbonyl)amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-2-methylpentanoic acid is sourced from PubChem (CID 139291193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).