(2S,3S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-propylcyclopropyl]-N,3-dimethylpyrrolidine-2-carboxamide

C36H61N5O7S — CID 143744048

About (2S,3S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-propylcyclopropyl]-N,3-dimethylpyrrolidine-2-carboxamide

(2S,3S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-propylcyclopropyl]-N,3-dimethylpyrrolidine-2-carboxamide (PubChem CID 143744048) has the molecular formula C36H61N5O7S and a molecular weight of 707.98 g/mol. Its IUPAC name is (2S,3S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-propylcyclopropyl]-N,3-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-propylcyclopropyl]-N,3-dimethylpyrrolidine-2-carboxamide
• PubChem CID: 143744048
• Molecular Formula: C36H61N5O7S
• Molecular Weight: 707.98 g/mol
• Exact Mass: 707.43
• IUPAC Name: (2S,3S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-propylcyclopropyl]-N,3-dimethylpyrrolidine-2-carboxamide
• SMILES: CCC[C@H]1C[C@@]1(C(=O)C(=O)NC1CC1)N(C)C(=O)[C@@H]1[C@@H](C)CCN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C
• InChI: InChI=1S/C36H61N5O7S/c1-10-14-24-21-36(24,28(42)29(43)37-25-15-16-25)40(9)30(44)26-23(2)17-20-41(26)31(45)27(33(3,4)5)38-32(46)39-35(18-12-11-13-19-35)22-49(47,48)34(6,7)8/h23-27H,10-22H2,1-9H3,(H,37,43)(H2,38,39,46)/t23-,24-,26-,27+,36+/m0/s1
• InChIKey: YGLHDSVHANOQIS-JSTSWHIPSA-N
• XLogP: 3.72
• TPSA: 162.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	707.98
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
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,3S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-propylcyclopropyl]-N,3-dimethylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,3S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-propylcyclopropyl]-N,3-dimethylpyrrolidine-2-carboxamide (CID 143744048) is (2S,3S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-propylcyclopropyl]-N,3-dimethylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,3S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-propylcyclopropyl]-N,3-dimethylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,3S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-propylcyclopropyl]-N,3-dimethylpyrrolidine-2-carboxamide is CCC[C@H]1C[C@@]1(C(=O)C(=O)NC1CC1)N(C)C(=O)[C@@H]1[C@@H](C)CCN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C.

What is the InChIKey of (2S,3S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-propylcyclopropyl]-N,3-dimethylpyrrolidine-2-carboxamide?

The InChIKey is YGLHDSVHANOQIS-JSTSWHIPSA-N. The full InChI is InChI=1S/C36H61N5O7S/c1-10-14-24-21-36(24,28(42)29(43)37-25-15-16-25)40(9)30(44)26-23(2)17-20-41(26)31(45)27(33(3,4)5)38-32(46)39-35(18-12-11-13-19-35)22-49(47,48)34(6,7)8/h23-27H,10-22H2,1-9H3,(H,37,43)(H2,38,39,46)/t23-,24-,26-,27+,36+/m0/s1.

What are the key properties of (2S,3S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-propylcyclopropyl]-N,3-dimethylpyrrolidine-2-carboxamide?

(2S,3S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-propylcyclopropyl]-N,3-dimethylpyrrolidine-2-carboxamide has a molecular weight of 707.98 g/mol, XLogP of 3.72, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-propylcyclopropyl]-N,3-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143744048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).