(1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-3-[(2S)-2-(1-methylcyclohexyl)-2-[[1-[[methyl(propan-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C38H64N6O7S — CID 25165243

About (1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-3-[(2S)-2-(1-methylcyclohexyl)-2-[[1-[[methyl(propan-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-3-[(2S)-2-(1-methylcyclohexyl)-2-[[1-[[methyl(propan-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 25165243) has the molecular formula C38H64N6O7S and a molecular weight of 749.03 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-3-[(2S)-2-(1-methylcyclohexyl)-2-[[1-[[methyl(propan-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-3-[(2S)-2-(1-methylcyclohexyl)-2-[[1-[[methyl(propan-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 25165243
• Molecular Formula: C38H64N6O7S
• Molecular Weight: 749.03 g/mol
• Exact Mass: 748.46
• IUPAC Name: (1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-3-[(2S)-2-(1-methylcyclohexyl)-2-[[1-[[methyl(propan-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)N(C)C(C)C)CCCCC1)C1(C)CCCCC1)C2(C)C)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C38H64N6O7S/c1-8-15-27(30(45)33(47)39-25-16-17-25)40-32(46)29-28-26(36(28,4)5)22-44(29)34(48)31(37(6)18-11-9-12-19-37)41-35(49)42-38(20-13-10-14-21-38)23-52(50,51)43(7)24(2)3/h24-29,31H,8-23H2,1-7H3,(H,39,47)(H,40,46)(H2,41,42,49)/t26-,27-,28-,29-,31+/m0/s1
• InChIKey: GDSWJABVMPKLKP-NWBQTEKMSA-N
• XLogP: 3.61
• TPSA: 174.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	749.03
LogP ≤ 5	3.61
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)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-3-[(2S)-2-(1-methylcyclohexyl)-2-[[1-[[methyl(propan-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-3-[(2S)-2-(1-methylcyclohexyl)-2-[[1-[[methyl(propan-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 25165243) is (1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-3-[(2S)-2-(1-methylcyclohexyl)-2-[[1-[[methyl(propan-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

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

The canonical SMILES for (1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-3-[(2S)-2-(1-methylcyclohexyl)-2-[[1-[[methyl(propan-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is CCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)N(C)C(C)C)CCCCC1)C1(C)CCCCC1)C2(C)C)C(=O)C(=O)NC1CC1.

What is the InChIKey of (1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-3-[(2S)-2-(1-methylcyclohexyl)-2-[[1-[[methyl(propan-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is GDSWJABVMPKLKP-NWBQTEKMSA-N. The full InChI is InChI=1S/C38H64N6O7S/c1-8-15-27(30(45)33(47)39-25-16-17-25)40-32(46)29-28-26(36(28,4)5)22-44(29)34(48)31(37(6)18-11-9-12-19-37)41-35(49)42-38(20-13-10-14-21-38)23-52(50,51)43(7)24(2)3/h24-29,31H,8-23H2,1-7H3,(H,39,47)(H,40,46)(H2,41,42,49)/t26-,27-,28-,29-,31+/m0/s1.

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

(1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-3-[(2S)-2-(1-methylcyclohexyl)-2-[[1-[[methyl(propan-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 749.03 g/mol, XLogP of 3.61, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-3-[(2S)-2-(1-methylcyclohexyl)-2-[[1-[[methyl(propan-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 25165243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).