(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C40H65N5O7S — CID 15604357

About (1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 15604357) has the molecular formula C40H65N5O7S and a molecular weight of 760.05 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 15604357
• Molecular Formula: C40H65N5O7S
• Molecular Weight: 760.05 g/mol
• Exact Mass: 759.46
• IUPAC Name: (1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC1([C@H](NC(=O)NC2(CS(=O)(=O)C(C)(C)C)CCCCC2)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N[C@@H](CCC2CC2)C(=O)C(=O)NC2CC2)C3(C)C)CCCCC1
• InChI: InChI=1S/C40H65N5O7S/c1-37(2,3)53(51,52)24-40(21-11-8-12-22-40)44-36(50)43-32(39(6)19-9-7-10-20-39)35(49)45-23-27-29(38(27,4)5)30(45)33(47)42-28(18-15-25-13-14-25)31(46)34(48)41-26-16-17-26/h25-30,32H,7-24H2,1-6H3,(H,41,48)(H,42,47)(H2,43,44,50)/t27-,28-,29-,30-,32+/m0/s1
• InChIKey: KIMRTLKKPYXZGP-WRPDIKACSA-N
• XLogP: 4.55
• TPSA: 170.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	760.05
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	4
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-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 15604357) is (1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC1([C@H](NC(=O)NC2(CS(=O)(=O)C(C)(C)C)CCCCC2)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N[C@@H](CCC2CC2)C(=O)C(=O)NC2CC2)C3(C)C)CCCCC1.

What is the InChIKey of (1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is KIMRTLKKPYXZGP-WRPDIKACSA-N. The full InChI is InChI=1S/C40H65N5O7S/c1-37(2,3)53(51,52)24-40(21-11-8-12-22-40)44-36(50)43-32(39(6)19-9-7-10-20-39)35(49)45-23-27-29(38(27,4)5)30(45)33(47)42-28(18-15-25-13-14-25)31(46)34(48)41-26-16-17-26/h25-30,32H,7-24H2,1-6H3,(H,41,48)(H,42,47)(H2,43,44,50)/t27-,28-,29-,30-,32+/m0/s1.

What are the key properties of (1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 760.05 g/mol, XLogP of 4.55, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 15604357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).