N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-benzylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-4-propan-2-ylpyrrolidine-2-carboxamide

C36H55N5O7S — CID 143357713

About N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-benzylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-4-propan-2-ylpyrrolidine-2-carboxamide

N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-benzylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-4-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 143357713) has the molecular formula C36H55N5O7S and a molecular weight of 701.93 g/mol. Its IUPAC name is N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-benzylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-4-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-benzylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-4-propan-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 143357713
• Molecular Formula: C36H55N5O7S
• Molecular Weight: 701.93 g/mol
• Exact Mass: 701.38
• IUPAC Name: N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-benzylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-4-propan-2-ylpyrrolidine-2-carboxamide
• SMILES: CC(C)C1CC(C(=O)NC(CC2CC2)C(=O)C(N)=O)N(C(=O)[C@@H](NC(=O)N[C@H](CS(=O)(=O)Cc2ccccc2)C(C)C)C2CCCCC2)C1
• InChI: InChI=1S/C36H55N5O7S/c1-22(2)27-18-30(34(44)38-28(17-24-15-16-24)32(42)33(37)43)41(19-27)35(45)31(26-13-9-6-10-14-26)40-36(46)39-29(23(3)4)21-49(47,48)20-25-11-7-5-8-12-25/h5,7-8,11-12,22-24,26-31H,6,9-10,13-21H2,1-4H3,(H2,37,43)(H,38,44)(H2,39,40,46)/t27?,28?,29-,30?,31+/m1/s1
• InChIKey: IHPPGNLDGNCQNH-TVZAWXQSSA-N
• XLogP: 3.09
• TPSA: 184.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	701.93
LogP ≤ 5	3.09
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 N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-benzylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-4-propan-2-ylpyrrolidine-2-carboxamide?

The IUPAC name of N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-benzylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-4-propan-2-ylpyrrolidine-2-carboxamide (CID 143357713) is N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-benzylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-4-propan-2-ylpyrrolidine-2-carboxamide.

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

The canonical SMILES for N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-benzylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-4-propan-2-ylpyrrolidine-2-carboxamide is CC(C)C1CC(C(=O)NC(CC2CC2)C(=O)C(N)=O)N(C(=O)[C@@H](NC(=O)N[C@H](CS(=O)(=O)Cc2ccccc2)C(C)C)C2CCCCC2)C1.

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

The InChIKey is IHPPGNLDGNCQNH-TVZAWXQSSA-N. The full InChI is InChI=1S/C36H55N5O7S/c1-22(2)27-18-30(34(44)38-28(17-24-15-16-24)32(42)33(37)43)41(19-27)35(45)31(26-13-9-6-10-14-26)40-36(46)39-29(23(3)4)21-49(47,48)20-25-11-7-5-8-12-25/h5,7-8,11-12,22-24,26-31H,6,9-10,13-21H2,1-4H3,(H2,37,43)(H,38,44)(H2,39,40,46)/t27?,28?,29-,30?,31+/m1/s1.

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

N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-benzylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-4-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 701.93 g/mol, XLogP of 3.09, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-benzylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-4-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143357713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).