(2S)-3-[(2R)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-[2-(cyclopropylamino)-2-oxoacetyl]-3-hydroxycyclobutyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C35H57N5O8S — CID 25168837

About (2S)-3-[(2R)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-[2-(cyclopropylamino)-2-oxoacetyl]-3-hydroxycyclobutyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(2S)-3-[(2R)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-[2-(cyclopropylamino)-2-oxoacetyl]-3-hydroxycyclobutyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 25168837) has the molecular formula C35H57N5O8S and a molecular weight of 707.93 g/mol. Its IUPAC name is (2S)-3-[(2R)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-[2-(cyclopropylamino)-2-oxoacetyl]-3-hydroxycyclobutyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-3-[(2R)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-[2-(cyclopropylamino)-2-oxoacetyl]-3-hydroxycyclobutyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 25168837
• Molecular Formula: C35H57N5O8S
• Molecular Weight: 707.93 g/mol
• Exact Mass: 707.39
• IUPAC Name: (2S)-3-[(2R)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-[2-(cyclopropylamino)-2-oxoacetyl]-3-hydroxycyclobutyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC1(C)C2CN(C(=O)[C@H](NC(=O)NC3(CS(=O)(=O)C(C)(C)C)CCCCC3)C(C)(C)C)[C@H](C(=O)NC3(C(=O)C(=O)NC4CC4)CC(O)C3)C21
• InChI: InChI=1S/C35H57N5O8S/c1-31(2,3)25(37-30(46)39-34(14-10-9-11-15-34)19-49(47,48)32(4,5)6)29(45)40-18-22-23(33(22,7)8)24(40)27(43)38-35(16-21(41)17-35)26(42)28(44)36-20-12-13-20/h20-25,41H,9-19H2,1-8H3,(H,36,44)(H,38,43)(H2,37,39,46)/t21?,22?,23?,24-,25-,35?/m0/s1
• InChIKey: YTVSQVNNMVCOHE-GIBUWQQVSA-N
• XLogP: 1.96
• TPSA: 191.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	707.93
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2R)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-[2-(cyclopropylamino)-2-oxoacetyl]-3-hydroxycyclobutyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (2S)-3-[(2R)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-[2-(cyclopropylamino)-2-oxoacetyl]-3-hydroxycyclobutyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 25168837) is (2S)-3-[(2R)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-[2-(cyclopropylamino)-2-oxoacetyl]-3-hydroxycyclobutyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (2S)-3-[(2R)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-[2-(cyclopropylamino)-2-oxoacetyl]-3-hydroxycyclobutyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (2S)-3-[(2R)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-[2-(cyclopropylamino)-2-oxoacetyl]-3-hydroxycyclobutyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC1(C)C2CN(C(=O)[C@H](NC(=O)NC3(CS(=O)(=O)C(C)(C)C)CCCCC3)C(C)(C)C)[C@H](C(=O)NC3(C(=O)C(=O)NC4CC4)CC(O)C3)C21.

What is the InChIKey of (2S)-3-[(2R)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-[2-(cyclopropylamino)-2-oxoacetyl]-3-hydroxycyclobutyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is YTVSQVNNMVCOHE-GIBUWQQVSA-N. The full InChI is InChI=1S/C35H57N5O8S/c1-31(2,3)25(37-30(46)39-34(14-10-9-11-15-34)19-49(47,48)32(4,5)6)29(45)40-18-22-23(33(22,7)8)24(40)27(43)38-35(16-21(41)17-35)26(42)28(44)36-20-12-13-20/h20-25,41H,9-19H2,1-8H3,(H,36,44)(H,38,43)(H2,37,39,46)/t21?,22?,23?,24-,25-,35?/m0/s1.

What are the key properties of (2S)-3-[(2R)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-[2-(cyclopropylamino)-2-oxoacetyl]-3-hydroxycyclobutyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(2S)-3-[(2R)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-[2-(cyclopropylamino)-2-oxoacetyl]-3-hydroxycyclobutyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 707.93 g/mol, XLogP of 1.96, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[(2R)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-[2-(cyclopropylamino)-2-oxoacetyl]-3-hydroxycyclobutyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 25168837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).