N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(1-methylcyclopropyl)pyrrolidine-2-carboxamide

C34H57N5O7S — CID 70317745

About N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(1-methylcyclopropyl)pyrrolidine-2-carboxamide

N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(1-methylcyclopropyl)pyrrolidine-2-carboxamide (PubChem CID 70317745) has the molecular formula C34H57N5O7S and a molecular weight of 679.92 g/mol. Its IUPAC name is N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(1-methylcyclopropyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(1-methylcyclopropyl)pyrrolidine-2-carboxamide
• PubChem CID: 70317745
• Molecular Formula: C34H57N5O7S
• Molecular Weight: 679.92 g/mol
• Exact Mass: 679.40
• IUPAC Name: N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(1-methylcyclopropyl)pyrrolidine-2-carboxamide
• SMILES: CC1(C2CCN(C(=O)[C@@H](NC(=O)NC3(CS(=O)(=O)C(C)(C)C)CCCCC3)C(C)(C)C)C2C(=O)NC(CC2CC2)C(=O)C(N)=O)CC1
• InChI: InChI=1S/C34H57N5O7S/c1-31(2,3)26(37-30(44)38-34(14-9-8-10-15-34)20-47(45,46)32(4,5)6)29(43)39-18-13-22(33(7)16-17-33)24(39)28(42)36-23(19-21-11-12-21)25(40)27(35)41/h21-24,26H,8-20H2,1-7H3,(H2,35,41)(H,36,42)(H2,37,38,44)/t22?,23?,24?,26-/m1/s1
• InChIKey: PKIRNGATFUUVEY-KHYUUSJJSA-N
• XLogP: 2.97
• TPSA: 184.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	679.92
LogP ≤ 5	2.97
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-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(1-methylcyclopropyl)pyrrolidine-2-carboxamide?

The IUPAC name of N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(1-methylcyclopropyl)pyrrolidine-2-carboxamide (CID 70317745) is N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(1-methylcyclopropyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(1-methylcyclopropyl)pyrrolidine-2-carboxamide?

The canonical SMILES for N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(1-methylcyclopropyl)pyrrolidine-2-carboxamide is CC1(C2CCN(C(=O)[C@@H](NC(=O)NC3(CS(=O)(=O)C(C)(C)C)CCCCC3)C(C)(C)C)C2C(=O)NC(CC2CC2)C(=O)C(N)=O)CC1.

What is the InChIKey of N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(1-methylcyclopropyl)pyrrolidine-2-carboxamide?

The InChIKey is PKIRNGATFUUVEY-KHYUUSJJSA-N. The full InChI is InChI=1S/C34H57N5O7S/c1-31(2,3)26(37-30(44)38-34(14-9-8-10-15-34)20-47(45,46)32(4,5)6)29(43)39-18-13-22(33(7)16-17-33)24(39)28(42)36-23(19-21-11-12-21)25(40)27(35)41/h21-24,26H,8-20H2,1-7H3,(H2,35,41)(H,36,42)(H2,37,38,44)/t22?,23?,24?,26-/m1/s1.

What are the key properties of N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(1-methylcyclopropyl)pyrrolidine-2-carboxamide?

N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(1-methylcyclopropyl)pyrrolidine-2-carboxamide has a molecular weight of 679.92 g/mol, XLogP of 2.97, 12 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-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(1-methylcyclopropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 70317745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).