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

C36H53N5O6 — CID 143360924

About (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxo-2-phenylethyl]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-[[(1S)-1-cyclohexyl-2-oxo-2-phenylethyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 143360924) has the molecular formula C36H53N5O6 and a molecular weight of 651.85 g/mol. Its IUPAC name is (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxo-2-phenylethyl]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-[[(1S)-1-cyclohexyl-2-oxo-2-phenylethyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 143360924
• Molecular Formula: C36H53N5O6
• Molecular Weight: 651.85 g/mol
• Exact Mass: 651.40
• IUPAC Name: (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxo-2-phenylethyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
• SMILES: CC(C)[C@H]1CCN(C(=O)[C@@H](NC(=O)N[C@H](C(=O)c2ccccc2)C2CCCCC2)C(C)(C)C)[C@@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O
• InChI: InChI=1S/C36H53N5O6/c1-21(2)25-18-19-41(28(25)33(45)38-26(20-22-16-17-22)30(43)32(37)44)34(46)31(36(3,4)5)40-35(47)39-27(23-12-8-6-9-13-23)29(42)24-14-10-7-11-15-24/h7,10-11,14-15,21-23,25-28,31H,6,8-9,12-13,16-20H2,1-5H3,(H2,37,44)(H,38,45)(H2,39,40,47)/t25-,26?,27+,28+,31-/m1/s1
• InChIKey: GFRWKPZVFUHXNA-MGHKHATHSA-N
• XLogP: 3.74
• TPSA: 167.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.85
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-[[(1S)-1-cyclohexyl-2-oxo-2-phenylethyl]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-[[(1S)-1-cyclohexyl-2-oxo-2-phenylethyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide (CID 143360924) is (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxo-2-phenylethyl]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-[[(1S)-1-cyclohexyl-2-oxo-2-phenylethyl]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-[[(1S)-1-cyclohexyl-2-oxo-2-phenylethyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide is CC(C)[C@H]1CCN(C(=O)[C@@H](NC(=O)N[C@H](C(=O)c2ccccc2)C2CCCCC2)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-[[(1S)-1-cyclohexyl-2-oxo-2-phenylethyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The InChIKey is GFRWKPZVFUHXNA-MGHKHATHSA-N. The full InChI is InChI=1S/C36H53N5O6/c1-21(2)25-18-19-41(28(25)33(45)38-26(20-22-16-17-22)30(43)32(37)44)34(46)31(36(3,4)5)40-35(47)39-27(23-12-8-6-9-13-23)29(42)24-14-10-7-11-15-24/h7,10-11,14-15,21-23,25-28,31H,6,8-9,12-13,16-20H2,1-5H3,(H2,37,44)(H,38,45)(H2,39,40,47)/t25-,26?,27+,28+,31-/m1/s1.

What are the key properties of (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxo-2-phenylethyl]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-[[(1S)-1-cyclohexyl-2-oxo-2-phenylethyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 651.85 g/mol, XLogP of 3.74, 13 rotatable bonds, 4 hydrogen bond donors, and 6 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-[[(1S)-1-cyclohexyl-2-oxo-2-phenylethyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143360924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).