(2S,3R)-N-[(1R,2S)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-ethenylpyrrolidine-2-carboxamide

C32H54N6O7S — CID 143744041

About (2S,3R)-N-[(1R,2S)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-ethenylpyrrolidine-2-carboxamide

(2S,3R)-N-[(1R,2S)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-ethenylpyrrolidine-2-carboxamide (PubChem CID 143744041) has the molecular formula C32H54N6O7S and a molecular weight of 666.89 g/mol. Its IUPAC name is (2S,3R)-N-[(1R,2S)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-ethenylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3R)-N-[(1R,2S)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-ethenylpyrrolidine-2-carboxamide
• PubChem CID: 143744041
• Molecular Formula: C32H54N6O7S
• Molecular Weight: 666.89 g/mol
• Exact Mass: 666.38
• IUPAC Name: (2S,3R)-N-[(1R,2S)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-ethenylpyrrolidine-2-carboxamide
• SMILES: C=C[C@H]1CCN(C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(C)(=O)=O)C(C)(C)C)C(C)(C)C)[C@@H]1C(=O)N[C@]1(C(=O)C(=O)NC2CC2)C[C@@H]1CC
• InChI: InChI=1S/C32H54N6O7S/c1-11-19-15-16-38(23(19)26(40)36-32(17-20(32)12-2)25(39)27(41)33-21-13-14-21)28(42)24(31(6,7)8)35-29(43)34-22(30(3,4)5)18-37(9)46(10,44)45/h11,19-24H,1,12-18H2,2-10H3,(H,33,41)(H,36,40)(H2,34,35,43)/t19-,20-,22+,23-,24+,32+/m0/s1
• InChIKey: QTDRHNVHULPPSR-QJJRZBRVSA-N
• XLogP: 1.54
• TPSA: 174.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.89
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[(1R,2S)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-ethenylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,3R)-N-[(1R,2S)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-ethenylpyrrolidine-2-carboxamide (CID 143744041) is (2S,3R)-N-[(1R,2S)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-ethenylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,3R)-N-[(1R,2S)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-ethenylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,3R)-N-[(1R,2S)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-ethenylpyrrolidine-2-carboxamide is C=C[C@H]1CCN(C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(C)(=O)=O)C(C)(C)C)C(C)(C)C)[C@@H]1C(=O)N[C@]1(C(=O)C(=O)NC2CC2)C[C@@H]1CC.

What is the InChIKey of (2S,3R)-N-[(1R,2S)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-ethenylpyrrolidine-2-carboxamide?

The InChIKey is QTDRHNVHULPPSR-QJJRZBRVSA-N. The full InChI is InChI=1S/C32H54N6O7S/c1-11-19-15-16-38(23(19)26(40)36-32(17-20(32)12-2)25(39)27(41)33-21-13-14-21)28(42)24(31(6,7)8)35-29(43)34-22(30(3,4)5)18-37(9)46(10,44)45/h11,19-24H,1,12-18H2,2-10H3,(H,33,41)(H,36,40)(H2,34,35,43)/t19-,20-,22+,23-,24+,32+/m0/s1.

What are the key properties of (2S,3R)-N-[(1R,2S)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-ethenylpyrrolidine-2-carboxamide?

(2S,3R)-N-[(1R,2S)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-ethenylpyrrolidine-2-carboxamide has a molecular weight of 666.89 g/mol, XLogP of 1.54, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-N-[(1R,2S)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-ethenylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143744041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).