(2S,4S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide

C35H61N5O7S — CID 129308952

About (2S,4S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide

(2S,4S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 129308952) has the molecular formula C35H61N5O7S and a molecular weight of 695.97 g/mol. Its IUPAC name is (2S,4S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 129308952
• Molecular Formula: C35H61N5O7S
• Molecular Weight: 695.97 g/mol
• Exact Mass: 695.43
• IUPAC Name: (2S,4S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide
• SMILES: CCC[C@H](NC(=O)[C@@H]1C[C@@H](C(C)C)CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C35H61N5O7S/c1-10-14-25(27(41)30(43)36-24-15-16-24)37-29(42)26-19-23(22(2)3)20-40(26)31(44)28(33(4,5)6)38-32(45)39-35(17-12-11-13-18-35)21-48(46,47)34(7,8)9/h22-26,28H,10-21H2,1-9H3,(H,36,43)(H,37,42)(H2,38,39,45)/t23-,25+,26+,28-/m1/s1
• InChIKey: FCOIYCHXRYOMTP-IFDOYJJGSA-N
• XLogP: 3.62
• TPSA: 170.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	695.97
LogP ≤ 5	3.62
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,4S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide (CID 129308952) is (2S,4S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide is CCC[C@H](NC(=O)[C@@H]1C[C@@H](C(C)C)CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1.

What is the InChIKey of (2S,4S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide?

The InChIKey is FCOIYCHXRYOMTP-IFDOYJJGSA-N. The full InChI is InChI=1S/C35H61N5O7S/c1-10-14-25(27(41)30(43)36-24-15-16-24)37-29(42)26-19-23(22(2)3)20-40(26)31(44)28(33(4,5)6)38-32(45)39-35(17-12-11-13-18-35)21-48(46,47)34(7,8)9/h22-26,28H,10-21H2,1-9H3,(H,36,43)(H,37,42)(H2,38,39,45)/t23-,25+,26+,28-/m1/s1.

What are the key properties of (2S,4S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide?

(2S,4S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 695.97 g/mol, XLogP of 3.62, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 129308952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).