(4S)-N-[2-[(2S)-2-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoacetyl]-2-methylpyrrolidin-1-yl]-2-oxoethyl]-5-oxo-4-[2-oxo-2-[4-[(4-phenyltriazol-1-yl)methyl]-1,3-dihydroisoindol-2-yl]ethyl]pyrrolidine-2-carboxamide

C42H46N8O8 — CID 178020100

About (4S)-N-[2-[(2S)-2-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoacetyl]-2-methylpyrrolidin-1-yl]-2-oxoethyl]-5-oxo-4-[2-oxo-2-[4-[(4-phenyltriazol-1-yl)methyl]-1,3-dihydroisoindol-2-yl]ethyl]pyrrolidine-2-carboxamide

(4S)-N-[2-[(2S)-2-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoacetyl]-2-methylpyrrolidin-1-yl]-2-oxoethyl]-5-oxo-4-[2-oxo-2-[4-[(4-phenyltriazol-1-yl)methyl]-1,3-dihydroisoindol-2-yl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 178020100) has the molecular formula C42H46N8O8 and a molecular weight of 790.88 g/mol. Its IUPAC name is (4S)-N-[2-[(2S)-2-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoacetyl]-2-methylpyrrolidin-1-yl]-2-oxoethyl]-5-oxo-4-[2-oxo-2-[4-[(4-phenyltriazol-1-yl)methyl]-1,3-dihydroisoindol-2-yl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (4S)-N-[2-[(2S)-2-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoacetyl]-2-methylpyrrolidin-1-yl]-2-oxoethyl]-5-oxo-4-[2-oxo-2-[4-[(4-phenyltriazol-1-yl)methyl]-1,3-dihydroisoindol-2-yl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 178020100
• Molecular Formula: C42H46N8O8
• Molecular Weight: 790.88 g/mol
• Exact Mass: 790.34
• IUPAC Name: (4S)-N-[2-[(2S)-2-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoacetyl]-2-methylpyrrolidin-1-yl]-2-oxoethyl]-5-oxo-4-[2-oxo-2-[4-[(4-phenyltriazol-1-yl)methyl]-1,3-dihydroisoindol-2-yl]ethyl]pyrrolidine-2-carboxamide
• SMILES: COc1ccc(CNC(=O)C(=O)[C@]2(C)CCCN2C(=O)CNC(=O)C2C[C@@H](CC(=O)N3Cc4cccc(Cn5cc(-c6ccccc6)nn5)c4C3)C(=O)N2)cc1OC
• InChI: InChI=1S/C42H46N8O8/c1-42(38(53)41(56)43-20-26-13-14-34(57-2)35(17-26)58-3)15-8-16-50(42)37(52)21-44-40(55)32-18-30(39(54)45-32)19-36(51)48-22-28-11-7-12-29(31(28)24-48)23-49-25-33(46-47-49)27-9-5-4-6-10-27/h4-7,9-14,17,25,30,32H,8,15-16,18-24H2,1-3H3,(H,43,56)(H,44,55)(H,45,54)/t30-,32?,42-/m0/s1
• InChIKey: UWZHTQHZLGNXTO-JCDHAURVSA-N
• XLogP: 2.13
• TPSA: 194.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.88
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[2-[(2S)-2-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoacetyl]-2-methylpyrrolidin-1-yl]-2-oxoethyl]-5-oxo-4-[2-oxo-2-[4-[(4-phenyltriazol-1-yl)methyl]-1,3-dihydroisoindol-2-yl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (4S)-N-[2-[(2S)-2-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoacetyl]-2-methylpyrrolidin-1-yl]-2-oxoethyl]-5-oxo-4-[2-oxo-2-[4-[(4-phenyltriazol-1-yl)methyl]-1,3-dihydroisoindol-2-yl]ethyl]pyrrolidine-2-carboxamide (CID 178020100) is (4S)-N-[2-[(2S)-2-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoacetyl]-2-methylpyrrolidin-1-yl]-2-oxoethyl]-5-oxo-4-[2-oxo-2-[4-[(4-phenyltriazol-1-yl)methyl]-1,3-dihydroisoindol-2-yl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (4S)-N-[2-[(2S)-2-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoacetyl]-2-methylpyrrolidin-1-yl]-2-oxoethyl]-5-oxo-4-[2-oxo-2-[4-[(4-phenyltriazol-1-yl)methyl]-1,3-dihydroisoindol-2-yl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (4S)-N-[2-[(2S)-2-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoacetyl]-2-methylpyrrolidin-1-yl]-2-oxoethyl]-5-oxo-4-[2-oxo-2-[4-[(4-phenyltriazol-1-yl)methyl]-1,3-dihydroisoindol-2-yl]ethyl]pyrrolidine-2-carboxamide is COc1ccc(CNC(=O)C(=O)[C@]2(C)CCCN2C(=O)CNC(=O)C2C[C@@H](CC(=O)N3Cc4cccc(Cn5cc(-c6ccccc6)nn5)c4C3)C(=O)N2)cc1OC.

What is the InChIKey of (4S)-N-[2-[(2S)-2-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoacetyl]-2-methylpyrrolidin-1-yl]-2-oxoethyl]-5-oxo-4-[2-oxo-2-[4-[(4-phenyltriazol-1-yl)methyl]-1,3-dihydroisoindol-2-yl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is UWZHTQHZLGNXTO-JCDHAURVSA-N. The full InChI is InChI=1S/C42H46N8O8/c1-42(38(53)41(56)43-20-26-13-14-34(57-2)35(17-26)58-3)15-8-16-50(42)37(52)21-44-40(55)32-18-30(39(54)45-32)19-36(51)48-22-28-11-7-12-29(31(28)24-48)23-49-25-33(46-47-49)27-9-5-4-6-10-27/h4-7,9-14,17,25,30,32H,8,15-16,18-24H2,1-3H3,(H,43,56)(H,44,55)(H,45,54)/t30-,32?,42-/m0/s1.

What are the key properties of (4S)-N-[2-[(2S)-2-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoacetyl]-2-methylpyrrolidin-1-yl]-2-oxoethyl]-5-oxo-4-[2-oxo-2-[4-[(4-phenyltriazol-1-yl)methyl]-1,3-dihydroisoindol-2-yl]ethyl]pyrrolidine-2-carboxamide?

(4S)-N-[2-[(2S)-2-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoacetyl]-2-methylpyrrolidin-1-yl]-2-oxoethyl]-5-oxo-4-[2-oxo-2-[4-[(4-phenyltriazol-1-yl)methyl]-1,3-dihydroisoindol-2-yl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 790.88 g/mol, XLogP of 2.13, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-N-[2-[(2S)-2-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoacetyl]-2-methylpyrrolidin-1-yl]-2-oxoethyl]-5-oxo-4-[2-oxo-2-[4-[(4-phenyltriazol-1-yl)methyl]-1,3-dihydroisoindol-2-yl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 178020100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).