(2S,3S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-3-methyl-3-propan-2-ylpyrrolidine-2-carboxamide

C36H55N5O5 — CID 143360216

About (2S,3S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-3-methyl-3-propan-2-ylpyrrolidine-2-carboxamide

(2S,3S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-3-methyl-3-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 143360216) has the molecular formula C36H55N5O5 and a molecular weight of 637.87 g/mol. Its IUPAC name is (2S,3S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-3-methyl-3-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-3-methyl-3-propan-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 143360216
• Molecular Formula: C36H55N5O5
• Molecular Weight: 637.87 g/mol
• Exact Mass: 637.42
• IUPAC Name: (2S,3S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-3-methyl-3-propan-2-ylpyrrolidine-2-carboxamide
• SMILES: CC(C)[C@]1(C)CCN(C(=O)[C@@H](NC(=O)NC2(Cc3ccccc3)CCCCC2)C(C)(C)C)[C@@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O
• InChI: InChI=1S/C36H55N5O5/c1-23(2)35(6)19-20-41(29(35)31(44)38-26(21-24-15-16-24)27(42)30(37)43)32(45)28(34(3,4)5)39-33(46)40-36(17-11-8-12-18-36)22-25-13-9-7-10-14-25/h7,9-10,13-14,23-24,26,28-29H,8,11-12,15-22H2,1-6H3,(H2,37,43)(H,38,44)(H2,39,40,46)/t26?,28-,29-,35+/m1/s1
• InChIKey: AVQVNLNFJMBNOR-BHCJHJHUSA-N
• XLogP: 4.25
• TPSA: 150.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.87
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-3-methyl-3-propan-2-ylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,3S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-3-methyl-3-propan-2-ylpyrrolidine-2-carboxamide (CID 143360216) is (2S,3S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-3-methyl-3-propan-2-ylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,3S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-3-methyl-3-propan-2-ylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,3S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-3-methyl-3-propan-2-ylpyrrolidine-2-carboxamide is CC(C)[C@]1(C)CCN(C(=O)[C@@H](NC(=O)NC2(Cc3ccccc3)CCCCC2)C(C)(C)C)[C@@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O.

What is the InChIKey of (2S,3S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-3-methyl-3-propan-2-ylpyrrolidine-2-carboxamide?

The InChIKey is AVQVNLNFJMBNOR-BHCJHJHUSA-N. The full InChI is InChI=1S/C36H55N5O5/c1-23(2)35(6)19-20-41(29(35)31(44)38-26(21-24-15-16-24)27(42)30(37)43)32(45)28(34(3,4)5)39-33(46)40-36(17-11-8-12-18-36)22-25-13-9-7-10-14-25/h7,9-10,13-14,23-24,26,28-29H,8,11-12,15-22H2,1-6H3,(H2,37,43)(H,38,44)(H2,39,40,46)/t26?,28-,29-,35+/m1/s1.

What are the key properties of (2S,3S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-3-methyl-3-propan-2-ylpyrrolidine-2-carboxamide?

(2S,3S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-3-methyl-3-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 637.87 g/mol, XLogP of 4.25, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-3-methyl-3-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143360216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).