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

C32H53N5O7S — CID 143106118

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

(2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[1-(1,1-dioxothiolan-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 143106118) has the molecular formula C32H53N5O7S and a molecular weight of 651.87 g/mol. Its IUPAC name is (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[1-(1,1-dioxothiolan-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[1-(1,1-dioxothiolan-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 143106118
• Molecular Formula: C32H53N5O7S
• Molecular Weight: 651.87 g/mol
• Exact Mass: 651.37
• IUPAC Name: (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[1-(1,1-dioxothiolan-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
• SMILES: CC(C)[C@H]1CCN(C(=O)[C@@H](NC(=O)NC2(C3CCCS3(=O)=O)CCCCC2)C(C)(C)C)[C@@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O
• InChI: InChI=1S/C32H53N5O7S/c1-19(2)21-13-16-37(24(21)28(40)34-22(18-20-11-12-20)25(38)27(33)39)29(41)26(31(3,4)5)35-30(42)36-32(14-7-6-8-15-32)23-10-9-17-45(23,43)44/h19-24,26H,6-18H2,1-5H3,(H2,33,39)(H,34,40)(H2,35,36,42)/t21-,22?,23?,24+,26-/m1/s1
• InChIKey: WXAUFZJKYRTEFY-DCCLOMTBSA-N
• XLogP: 2.19
• TPSA: 184.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.87
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[1-(1,1-dioxothiolan-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide (CID 143106118) is (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[1-(1,1-dioxothiolan-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[1-(1,1-dioxothiolan-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide is CC(C)[C@H]1CCN(C(=O)[C@@H](NC(=O)NC2(C3CCCS3(=O)=O)CCCCC2)C(C)(C)C)[C@@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O.

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

The InChIKey is WXAUFZJKYRTEFY-DCCLOMTBSA-N. The full InChI is InChI=1S/C32H53N5O7S/c1-19(2)21-13-16-37(24(21)28(40)34-22(18-20-11-12-20)25(38)27(33)39)29(41)26(31(3,4)5)35-30(42)36-32(14-7-6-8-15-32)23-10-9-17-45(23,43)44/h19-24,26H,6-18H2,1-5H3,(H2,33,39)(H,34,40)(H2,35,36,42)/t21-,22?,23?,24+,26-/m1/s1.

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

(2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[1-(1,1-dioxothiolan-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 651.87 g/mol, XLogP of 2.19, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[1-(1,1-dioxothiolan-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143106118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).