(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-2-[(4-methoxyphenyl)sulfonyl-methylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C29H41N5O6S — CID 168750597

About (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-2-[(4-methoxyphenyl)sulfonyl-methylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-2-[(4-methoxyphenyl)sulfonyl-methylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 168750597) has the molecular formula C29H41N5O6S and a molecular weight of 587.74 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-2-[(4-methoxyphenyl)sulfonyl-methylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-2-[(4-methoxyphenyl)sulfonyl-methylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 168750597
• Molecular Formula: C29H41N5O6S
• Molecular Weight: 587.74 g/mol
• Exact Mass: 587.28
• IUPAC Name: (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-2-[(4-methoxyphenyl)sulfonyl-methylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: COc1ccc(S(=O)(=O)N(C)[C@H](C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N[C@H](C#N)C[C@@H]2CCNC2=O)C3(C)C)C(C)(C)C)cc1
• InChI: InChI=1S/C29H41N5O6S/c1-28(2,3)24(33(6)41(38,39)20-10-8-19(40-7)9-11-20)27(37)34-16-21-22(29(21,4)5)23(34)26(36)32-18(15-30)14-17-12-13-31-25(17)35/h8-11,17-18,21-24H,12-14,16H2,1-7H3,(H,31,35)(H,32,36)/t17-,18-,21-,22-,23-,24+/m0/s1
• InChIKey: CDULAQVKKJHUFN-IKTSVHANSA-N
• XLogP: 1.75
• TPSA: 148.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.74
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-2-[(4-methoxyphenyl)sulfonyl-methylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-2-[(4-methoxyphenyl)sulfonyl-methylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 168750597) is (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-2-[(4-methoxyphenyl)sulfonyl-methylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-2-[(4-methoxyphenyl)sulfonyl-methylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-2-[(4-methoxyphenyl)sulfonyl-methylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is COc1ccc(S(=O)(=O)N(C)[C@H](C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N[C@H](C#N)C[C@@H]2CCNC2=O)C3(C)C)C(C)(C)C)cc1.

What is the InChIKey of (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-2-[(4-methoxyphenyl)sulfonyl-methylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is CDULAQVKKJHUFN-IKTSVHANSA-N. The full InChI is InChI=1S/C29H41N5O6S/c1-28(2,3)24(33(6)41(38,39)20-10-8-19(40-7)9-11-20)27(37)34-16-21-22(29(21,4)5)23(34)26(36)32-18(15-30)14-17-12-13-31-25(17)35/h8-11,17-18,21-24H,12-14,16H2,1-7H3,(H,31,35)(H,32,36)/t17-,18-,21-,22-,23-,24+/m0/s1.

What are the key properties of (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-2-[(4-methoxyphenyl)sulfonyl-methylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-2-[(4-methoxyphenyl)sulfonyl-methylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 587.74 g/mol, XLogP of 1.75, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-2-[(4-methoxyphenyl)sulfonyl-methylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 168750597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).