(1S,2S,5R)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-1-hydroxy-3,3-dimethylbutyl]-N-[(3R)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-azabicyclo[3.2.0]heptane-2-carboxamide

C35H61N5O7S — CID 143540619

About (1S,2S,5R)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-1-hydroxy-3,3-dimethylbutyl]-N-[(3R)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-azabicyclo[3.2.0]heptane-2-carboxamide

(1S,2S,5R)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-1-hydroxy-3,3-dimethylbutyl]-N-[(3R)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-azabicyclo[3.2.0]heptane-2-carboxamide (PubChem CID 143540619) has the molecular formula C35H61N5O7S and a molecular weight of 695.97 g/mol. Its IUPAC name is (1S,2S,5R)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-1-hydroxy-3,3-dimethylbutyl]-N-[(3R)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-azabicyclo[3.2.0]heptane-2-carboxamide.

Molecular Properties

• Compound Name: (1S,2S,5R)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-1-hydroxy-3,3-dimethylbutyl]-N-[(3R)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-azabicyclo[3.2.0]heptane-2-carboxamide
• PubChem CID: 143540619
• Molecular Formula: C35H61N5O7S
• Molecular Weight: 695.97 g/mol
• Exact Mass: 695.43
• IUPAC Name: (1S,2S,5R)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-1-hydroxy-3,3-dimethylbutyl]-N-[(3R)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-azabicyclo[3.2.0]heptane-2-carboxamide
• SMILES: CCCC[C@@H](NC(=O)[C@@H]1[C@H]2CC[C@H]2CN1C(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/c1-8-9-13-25(27(41)30(43)36-23-15-16-23)37-29(42)26-24-17-14-22(24)20-40(26)31(44)28(33(2,3)4)38-32(45)39-35(18-11-10-12-19-35)21-48(46,47)34(5,6)7/h22-26,28,31,44H,8-21H2,1-7H3,(H,36,43)(H,37,42)(H2,38,39,45)/t22-,24-,25+,26-,28+,31?/m0/s1
• InChIKey: QQRMLSZIHZJJRG-NDQRAUABSA-N
• XLogP: 3.17
• TPSA: 174.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	695.97
LogP ≤ 5	3.17
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 (1S,2S,5R)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-1-hydroxy-3,3-dimethylbutyl]-N-[(3R)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-azabicyclo[3.2.0]heptane-2-carboxamide?

The IUPAC name of (1S,2S,5R)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-1-hydroxy-3,3-dimethylbutyl]-N-[(3R)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-azabicyclo[3.2.0]heptane-2-carboxamide (CID 143540619) is (1S,2S,5R)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-1-hydroxy-3,3-dimethylbutyl]-N-[(3R)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-azabicyclo[3.2.0]heptane-2-carboxamide.

What is the SMILES notation for (1S,2S,5R)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-1-hydroxy-3,3-dimethylbutyl]-N-[(3R)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-azabicyclo[3.2.0]heptane-2-carboxamide?

The canonical SMILES for (1S,2S,5R)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-1-hydroxy-3,3-dimethylbutyl]-N-[(3R)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-azabicyclo[3.2.0]heptane-2-carboxamide is CCCC[C@@H](NC(=O)[C@@H]1[C@H]2CC[C@H]2CN1C(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 (1S,2S,5R)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-1-hydroxy-3,3-dimethylbutyl]-N-[(3R)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-azabicyclo[3.2.0]heptane-2-carboxamide?

The InChIKey is QQRMLSZIHZJJRG-NDQRAUABSA-N. The full InChI is InChI=1S/C35H61N5O7S/c1-8-9-13-25(27(41)30(43)36-23-15-16-23)37-29(42)26-24-17-14-22(24)20-40(26)31(44)28(33(2,3)4)38-32(45)39-35(18-11-10-12-19-35)21-48(46,47)34(5,6)7/h22-26,28,31,44H,8-21H2,1-7H3,(H,36,43)(H,37,42)(H2,38,39,45)/t22-,24-,25+,26-,28+,31?/m0/s1.

What are the key properties of (1S,2S,5R)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-1-hydroxy-3,3-dimethylbutyl]-N-[(3R)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-azabicyclo[3.2.0]heptane-2-carboxamide?

(1S,2S,5R)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-1-hydroxy-3,3-dimethylbutyl]-N-[(3R)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-azabicyclo[3.2.0]heptane-2-carboxamide has a molecular weight of 695.97 g/mol, XLogP of 3.17, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,5R)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-1-hydroxy-3,3-dimethylbutyl]-N-[(3R)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-azabicyclo[3.2.0]heptane-2-carboxamide is sourced from PubChem (CID 143540619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).