(2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C37H61N5O7S — CID 59423408

About (2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 59423408) has the molecular formula C37H61N5O7S and a molecular weight of 719.99 g/mol. Its IUPAC name is (2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 59423408
• Molecular Formula: C37H61N5O7S
• Molecular Weight: 719.99 g/mol
• Exact Mass: 719.43
• IUPAC Name: (2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)[C@H](CCC1CC1)NC(=O)[C@@H]1C2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C37H61N5O7S/c1-10-20-38-31(45)28(43)25(17-16-23-14-15-23)39-30(44)27-26-24(36(26,8)9)21-42(27)32(46)29(34(2,3)4)40-33(47)41-37(18-12-11-13-19-37)22-50(48,49)35(5,6)7/h10,23-27,29H,1,11-22H2,2-9H3,(H,38,45)(H,39,44)(H2,40,41,47)/t24-,25-,26?,27-,29+/m0/s1
• InChIKey: SBMKZWOWYKMZPJ-JSEWZPBASA-N
• XLogP: 3.65
• TPSA: 170.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	719.99
LogP ≤ 5	3.65
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,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 59423408) is (2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCNC(=O)C(=O)[C@H](CCC1CC1)NC(=O)[C@@H]1C2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C.

What is the InChIKey of (2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is SBMKZWOWYKMZPJ-JSEWZPBASA-N. The full InChI is InChI=1S/C37H61N5O7S/c1-10-20-38-31(45)28(43)25(17-16-23-14-15-23)39-30(44)27-26-24(36(26,8)9)21-42(27)32(46)29(34(2,3)4)40-33(47)41-37(18-12-11-13-19-37)22-50(48,49)35(5,6)7/h10,23-27,29H,1,11-22H2,2-9H3,(H,38,45)(H,39,44)(H2,40,41,47)/t24-,25-,26?,27-,29+/m0/s1.

What are the key properties of (2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 719.99 g/mol, XLogP of 3.65, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 59423408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).