(1R,2S,5S)-3-[2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-N-[(3R)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C38H63N3O7S — CID 90326621

About (1R,2S,5S)-3-[2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-N-[(3R)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-N-[(3R)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 90326621) has the molecular formula C38H63N3O7S and a molecular weight of 706.00 g/mol. Its IUPAC name is (1R,2S,5S)-3-[2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-N-[(3R)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-3-[2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-N-[(3R)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 90326621
• Molecular Formula: C38H63N3O7S
• Molecular Weight: 706.00 g/mol
• Exact Mass: 705.44
• IUPAC Name: (1R,2S,5S)-3-[2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-N-[(3R)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CCCC[C@@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)C(CC(=O)CC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C38H63N3O7S/c1-10-11-15-28(31(43)33(45)39-24-16-17-24)40-32(44)30-29-27(37(29,8)9)22-41(30)34(46)26(35(2,3)4)20-25(42)21-38(18-13-12-14-19-38)23-49(47,48)36(5,6)7/h24,26-30H,10-23H2,1-9H3,(H,39,45)(H,40,44)/t26?,27-,28+,29-,30-/m0/s1
• InChIKey: NFBOBEQLULLKOK-CWCLYLNJSA-N
• XLogP: 5.17
• TPSA: 146.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.00
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
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 (1R,2S,5S)-3-[2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-N-[(3R)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-3-[2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-N-[(3R)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 90326621) is (1R,2S,5S)-3-[2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-N-[(3R)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-3-[2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-N-[(3R)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-3-[2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-N-[(3R)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CCCC[C@@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)C(CC(=O)CC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1.

What is the InChIKey of (1R,2S,5S)-3-[2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-N-[(3R)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is NFBOBEQLULLKOK-CWCLYLNJSA-N. The full InChI is InChI=1S/C38H63N3O7S/c1-10-11-15-28(31(43)33(45)39-24-16-17-24)40-32(44)30-29-27(37(29,8)9)22-41(30)34(46)26(35(2,3)4)20-25(42)21-38(18-13-12-14-19-38)23-49(47,48)36(5,6)7/h24,26-30H,10-23H2,1-9H3,(H,39,45)(H,40,44)/t26?,27-,28+,29-,30-/m0/s1.

What are the key properties of (1R,2S,5S)-3-[2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-N-[(3R)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-3-[2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-N-[(3R)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 706.00 g/mol, XLogP of 5.17, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-3-[2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-N-[(3R)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 90326621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).