[(2S)-1-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl] (2R)-2-[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-1-[(2S)-1-[(2S)-2-[[4-[(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)methyl]cyclohexanecarbonyl]oxymethoxycarbonyl-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate

C59H85N7O15S — CID 121322342

About [(2S)-1-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl] (2R)-2-[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-1-[(2S)-1-[(2S)-2-[[4-[(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)methyl]cyclohexanecarbonyl]oxymethoxycarbonyl-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate

[(2S)-1-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl] (2R)-2-[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-1-[(2S)-1-[(2S)-2-[[4-[(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)methyl]cyclohexanecarbonyl]oxymethoxycarbonyl-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 121322342) has the molecular formula C59H85N7O15S and a molecular weight of 1164.43 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl] (2R)-2-[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-1-[(2S)-1-[(2S)-2-[[4-[(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)methyl]cyclohexanecarbonyl]oxymethoxycarbonyl-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: [(2S)-1-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl] (2R)-2-[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-1-[(2S)-1-[(2S)-2-[[4-[(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)methyl]cyclohexanecarbonyl]oxymethoxycarbonyl-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
• PubChem CID: 121322342
• Molecular Formula: C59H85N7O15S
• Molecular Weight: 1164.43 g/mol
• Exact Mass: 1163.58
• IUPAC Name: [(2S)-1-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl] (2R)-2-[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-1-[(2S)-1-[(2S)-2-[[4-[(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)methyl]cyclohexanecarbonyl]oxymethoxycarbonyl-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
• SMILES: COC1=CC(=O)N(C(=O)[C@@H](OC(=O)[C@]2(C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C)CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)N(C)C(=O)OCOC(=O)C2CCC(CN3C(=O)CC(S)C3=O)CC2)C(C)C)[C@H]1Cc1ccccc1
• InChI: InChI=1S/C59H85N7O15S/c1-33(2)46(60-51(70)47(34(3)4)61(9)10)50(69)59(57(76)81-49(36(7)8)55(74)66-41(42(78-12)29-45(66)68)28-37-18-14-13-15-19-37)25-17-27-65(59)52(71)40-20-16-26-63(40)54(73)48(35(5)6)62(11)58(77)80-32-79-56(75)39-23-21-38(22-24-39)31-64-44(67)30-43(82)53(64)72/h13-15,18-19,29,33-36,38-41,43,46-49,82H,16-17,20-28,30-32H2,1-12H3,(H,60,70)/t38?,39?,40-,41-,43?,46-,47-,48-,49-,59+/m0/s1
• InChIKey: IZRARZQOVRWFIW-DVKGVECQSA-N
• XLogP: 4.17
• TPSA: 256.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 23
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1164.43
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl] (2R)-2-[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-1-[(2S)-1-[(2S)-2-[[4-[(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)methyl]cyclohexanecarbonyl]oxymethoxycarbonyl-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?

The IUPAC name of [(2S)-1-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl] (2R)-2-[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-1-[(2S)-1-[(2S)-2-[[4-[(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)methyl]cyclohexanecarbonyl]oxymethoxycarbonyl-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate (CID 121322342) is [(2S)-1-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl] (2R)-2-[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-1-[(2S)-1-[(2S)-2-[[4-[(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)methyl]cyclohexanecarbonyl]oxymethoxycarbonyl-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for [(2S)-1-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl] (2R)-2-[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-1-[(2S)-1-[(2S)-2-[[4-[(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)methyl]cyclohexanecarbonyl]oxymethoxycarbonyl-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?

The canonical SMILES for [(2S)-1-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl] (2R)-2-[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-1-[(2S)-1-[(2S)-2-[[4-[(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)methyl]cyclohexanecarbonyl]oxymethoxycarbonyl-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate is COC1=CC(=O)N(C(=O)[C@@H](OC(=O)[C@]2(C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C)CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)N(C)C(=O)OCOC(=O)C2CCC(CN3C(=O)CC(S)C3=O)CC2)C(C)C)[C@H]1Cc1ccccc1.

What is the InChIKey of [(2S)-1-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl] (2R)-2-[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-1-[(2S)-1-[(2S)-2-[[4-[(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)methyl]cyclohexanecarbonyl]oxymethoxycarbonyl-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?

The InChIKey is IZRARZQOVRWFIW-DVKGVECQSA-N. The full InChI is InChI=1S/C59H85N7O15S/c1-33(2)46(60-51(70)47(34(3)4)61(9)10)50(69)59(57(76)81-49(36(7)8)55(74)66-41(42(78-12)29-45(66)68)28-37-18-14-13-15-19-37)25-17-27-65(59)52(71)40-20-16-26-63(40)54(73)48(35(5)6)62(11)58(77)80-32-79-56(75)39-23-21-38(22-24-39)31-64-44(67)30-43(82)53(64)72/h13-15,18-19,29,33-36,38-41,43,46-49,82H,16-17,20-28,30-32H2,1-12H3,(H,60,70)/t38?,39?,40-,41-,43?,46-,47-,48-,49-,59+/m0/s1.

What are the key properties of [(2S)-1-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl] (2R)-2-[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-1-[(2S)-1-[(2S)-2-[[4-[(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)methyl]cyclohexanecarbonyl]oxymethoxycarbonyl-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?

[(2S)-1-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl] (2R)-2-[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-1-[(2S)-1-[(2S)-2-[[4-[(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)methyl]cyclohexanecarbonyl]oxymethoxycarbonyl-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 1164.43 g/mol, XLogP of 4.17, 23 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl] (2R)-2-[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-1-[(2S)-1-[(2S)-2-[[4-[(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)methyl]cyclohexanecarbonyl]oxymethoxycarbonyl-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 121322342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).