(1R,2S,5S)-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-[(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C41H68N6O7S — CID 70672620

About (1R,2S,5S)-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-[(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-[(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 70672620) has the molecular formula C41H68N6O7S and a molecular weight of 789.10 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-[(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-[(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 70672620
• Molecular Formula: C41H68N6O7S
• Molecular Weight: 789.10 g/mol
• Exact Mass: 788.49
• IUPAC Name: (1R,2S,5S)-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-[(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC(C)(C)[C@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)CN2CCCC2)CCCCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CCC1CC1)C(=O)C(=O)NC1CC1)C2(C)C
• InChI: InChI=1S/C41H68N6O7S/c1-38(2,3)33(44-37(52)45-41(19-9-8-10-20-41)25-55(53,54)39(4,5)24-46-21-11-12-22-46)36(51)47-23-28-30(40(28,6)7)31(47)34(49)43-29(18-15-26-13-14-26)32(48)35(50)42-27-16-17-27/h26-31,33H,8-25H2,1-7H3,(H,42,50)(H,43,49)(H2,44,45,52)/t28-,29-,30-,31-,33+/m0/s1
• InChIKey: GAGCJBRKHLQXOD-VDYFTJCESA-N
• XLogP: 3.70
• TPSA: 174.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	789.10
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-[(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-[(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 70672620) is (1R,2S,5S)-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-[(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-[(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-[(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)(C)[C@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)CN2CCCC2)CCCCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CCC1CC1)C(=O)C(=O)NC1CC1)C2(C)C.

What is the InChIKey of (1R,2S,5S)-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-[(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is GAGCJBRKHLQXOD-VDYFTJCESA-N. The full InChI is InChI=1S/C41H68N6O7S/c1-38(2,3)33(44-37(52)45-41(19-9-8-10-20-41)25-55(53,54)39(4,5)24-46-21-11-12-22-46)36(51)47-23-28-30(40(28,6)7)31(47)34(49)43-29(18-15-26-13-14-26)32(48)35(50)42-27-16-17-27/h26-31,33H,8-25H2,1-7H3,(H,42,50)(H,43,49)(H2,44,45,52)/t28-,29-,30-,31-,33+/m0/s1.

What are the key properties of (1R,2S,5S)-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-[(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-[(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 789.10 g/mol, XLogP of 3.70, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-[(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 70672620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).