(2S)-3-[(2R)-2-cyclohexyl-2-[[1-(propan-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[(2S)-1-[2-(cyclopropylmethylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C38H61N5O7S — CID 25167621

About (2S)-3-[(2R)-2-cyclohexyl-2-[[1-(propan-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[(2S)-1-[2-(cyclopropylmethylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(2S)-3-[(2R)-2-cyclohexyl-2-[[1-(propan-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[(2S)-1-[2-(cyclopropylmethylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 25167621) has the molecular formula C38H61N5O7S and a molecular weight of 732.00 g/mol. Its IUPAC name is (2S)-3-[(2R)-2-cyclohexyl-2-[[1-(propan-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[(2S)-1-[2-(cyclopropylmethylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-3-[(2R)-2-cyclohexyl-2-[[1-(propan-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[(2S)-1-[2-(cyclopropylmethylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 25167621
• Molecular Formula: C38H61N5O7S
• Molecular Weight: 732.00 g/mol
• Exact Mass: 731.43
• IUPAC Name: (2S)-3-[(2R)-2-cyclohexyl-2-[[1-(propan-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[(2S)-1-[2-(cyclopropylmethylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC[C@H]1CC1(NC(=O)[C@@H]1C2C(CN1C(=O)[C@H](NC(=O)NC1(CS(=O)(=O)C(C)C)CCCCC1)C1CCCCC1)C2(C)C)C(=O)C(=O)NCC1CC1
• InChI: InChI=1S/C38H61N5O7S/c1-6-26-19-38(26,31(44)33(46)39-20-24-15-16-24)41-32(45)30-28-27(36(28,4)5)21-43(30)34(47)29(25-13-9-7-10-14-25)40-35(48)42-37(17-11-8-12-18-37)22-51(49,50)23(2)3/h23-30H,6-22H2,1-5H3,(H,39,46)(H,41,45)(H2,40,42,48)/t26-,27?,28?,29+,30-,38?/m0/s1
• InChIKey: CYQMQWYADTZJAO-UYHZEETBSA-N
• XLogP: 3.62
• TPSA: 170.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	732.00
LogP ≤ 5	3.62
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 (2S)-3-[(2R)-2-cyclohexyl-2-[[1-(propan-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[(2S)-1-[2-(cyclopropylmethylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (2S)-3-[(2R)-2-cyclohexyl-2-[[1-(propan-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[(2S)-1-[2-(cyclopropylmethylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 25167621) is (2S)-3-[(2R)-2-cyclohexyl-2-[[1-(propan-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[(2S)-1-[2-(cyclopropylmethylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (2S)-3-[(2R)-2-cyclohexyl-2-[[1-(propan-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[(2S)-1-[2-(cyclopropylmethylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (2S)-3-[(2R)-2-cyclohexyl-2-[[1-(propan-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[(2S)-1-[2-(cyclopropylmethylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC[C@H]1CC1(NC(=O)[C@@H]1C2C(CN1C(=O)[C@H](NC(=O)NC1(CS(=O)(=O)C(C)C)CCCCC1)C1CCCCC1)C2(C)C)C(=O)C(=O)NCC1CC1.

What is the InChIKey of (2S)-3-[(2R)-2-cyclohexyl-2-[[1-(propan-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[(2S)-1-[2-(cyclopropylmethylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is CYQMQWYADTZJAO-UYHZEETBSA-N. The full InChI is InChI=1S/C38H61N5O7S/c1-6-26-19-38(26,31(44)33(46)39-20-24-15-16-24)41-32(45)30-28-27(36(28,4)5)21-43(30)34(47)29(25-13-9-7-10-14-25)40-35(48)42-37(17-11-8-12-18-37)22-51(49,50)23(2)3/h23-30H,6-22H2,1-5H3,(H,39,46)(H,41,45)(H2,40,42,48)/t26-,27?,28?,29+,30-,38?/m0/s1.

What are the key properties of (2S)-3-[(2R)-2-cyclohexyl-2-[[1-(propan-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[(2S)-1-[2-(cyclopropylmethylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(2S)-3-[(2R)-2-cyclohexyl-2-[[1-(propan-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[(2S)-1-[2-(cyclopropylmethylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 732.00 g/mol, XLogP of 3.62, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[(2R)-2-cyclohexyl-2-[[1-(propan-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[(2S)-1-[2-(cyclopropylmethylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 25167621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).