(1R,2S,5S)-3-[(2S)-2-[[1-[(1S)-1-tert-butylsulfonylethyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(1S,2R)-1-[2-(cyclopropylmethylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C41H67N5O7S — CID 59248002

About (1R,2S,5S)-3-[(2S)-2-[[1-[(1S)-1-tert-butylsulfonylethyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(1S,2R)-1-[2-(cyclopropylmethylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[(2S)-2-[[1-[(1S)-1-tert-butylsulfonylethyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(1S,2R)-1-[2-(cyclopropylmethylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 59248002) has the molecular formula C41H67N5O7S and a molecular weight of 774.08 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-[[1-[(1S)-1-tert-butylsulfonylethyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(1S,2R)-1-[2-(cyclopropylmethylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-3-[(2S)-2-[[1-[(1S)-1-tert-butylsulfonylethyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(1S,2R)-1-[2-(cyclopropylmethylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 59248002
• Molecular Formula: C41H67N5O7S
• Molecular Weight: 774.08 g/mol
• Exact Mass: 773.48
• IUPAC Name: (1R,2S,5S)-3-[(2S)-2-[[1-[(1S)-1-tert-butylsulfonylethyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(1S,2R)-1-[2-(cyclopropylmethylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC[C@@H]1C[C@@]1(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1([C@H](C)S(=O)(=O)C(C)(C)C)CCCCC1)C1(C)CCCCC1)C2(C)C)C(=O)C(=O)NCC1CC1
• InChI: InChI=1S/C41H67N5O7S/c1-9-27-22-41(27,32(47)34(49)42-23-26-16-17-26)44-33(48)30-29-28(38(29,6)7)24-46(30)35(50)31(39(8)18-12-10-13-19-39)43-36(51)45-40(20-14-11-15-21-40)25(2)54(52,53)37(3,4)5/h25-31H,9-24H2,1-8H3,(H,42,49)(H,44,48)(H2,43,45,51)/t25-,27+,28-,29-,30-,31+,41-/m0/s1
• InChIKey: YPYCRARHJBIPIW-BQOWGYDOSA-N
• XLogP: 4.79
• TPSA: 170.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	774.08
LogP ≤ 5	4.79
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-[(1S)-1-tert-butylsulfonylethyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(1S,2R)-1-[2-(cyclopropylmethylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-3-[(2S)-2-[[1-[(1S)-1-tert-butylsulfonylethyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(1S,2R)-1-[2-(cyclopropylmethylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 59248002) is (1R,2S,5S)-3-[(2S)-2-[[1-[(1S)-1-tert-butylsulfonylethyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(1S,2R)-1-[2-(cyclopropylmethylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-3-[(2S)-2-[[1-[(1S)-1-tert-butylsulfonylethyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(1S,2R)-1-[2-(cyclopropylmethylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-3-[(2S)-2-[[1-[(1S)-1-tert-butylsulfonylethyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(1S,2R)-1-[2-(cyclopropylmethylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC[C@@H]1C[C@@]1(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1([C@H](C)S(=O)(=O)C(C)(C)C)CCCCC1)C1(C)CCCCC1)C2(C)C)C(=O)C(=O)NCC1CC1.

What is the InChIKey of (1R,2S,5S)-3-[(2S)-2-[[1-[(1S)-1-tert-butylsulfonylethyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(1S,2R)-1-[2-(cyclopropylmethylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is YPYCRARHJBIPIW-BQOWGYDOSA-N. The full InChI is InChI=1S/C41H67N5O7S/c1-9-27-22-41(27,32(47)34(49)42-23-26-16-17-26)44-33(48)30-29-28(38(29,6)7)24-46(30)35(50)31(39(8)18-12-10-13-19-39)43-36(51)45-40(20-14-11-15-21-40)25(2)54(52,53)37(3,4)5/h25-31H,9-24H2,1-8H3,(H,42,49)(H,44,48)(H2,43,45,51)/t25-,27+,28-,29-,30-,31+,41-/m0/s1.

What are the key properties of (1R,2S,5S)-3-[(2S)-2-[[1-[(1S)-1-tert-butylsulfonylethyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(1S,2R)-1-[2-(cyclopropylmethylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-3-[(2S)-2-[[1-[(1S)-1-tert-butylsulfonylethyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(1S,2R)-1-[2-(cyclopropylmethylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 774.08 g/mol, XLogP of 4.79, 13 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-[(1S)-1-tert-butylsulfonylethyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(1S,2R)-1-[2-(cyclopropylmethylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 59248002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).