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

C35H60N6O7S — CID 25164233

IUPAC(1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-[[methyl(propan-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCCC[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)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1
InChIInChI=1S/C35H60N6O7S/c1-10-14-24(27(42)30(44)36-22-15-16-22)37-29(43)26-25-23(34(25,7)8)19-41(26)31(45)28(33(4,5)6)38-32(46)39-35(17-12-11-13-18-35)20-49(47,48)40(9)21(2)3/h21-26,28H,10-20H2,1-9H3,(H,36,44)(H,37,43)(H2,38,39,46)/t23-,24-,25-,26-,28+/m0/s1
InChIKeyOBNXIKIBKYNSFL-LFGITCQGSA-N
MW708.97 g/mol
LogP2.69
Rot. Bonds14

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

(1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-[[methyl(propan-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 25164233) has the molecular formula C35H60N6O7S and a molecular weight of 708.97 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-[[methyl(propan-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-[[methyl(propan-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID25164233
Molecular FormulaC35H60N6O7S
Molecular Weight708.97 g/mol
Exact Mass708.42
IUPAC Name(1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-[[methyl(propan-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCCC[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)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1
InChIInChI=1S/C35H60N6O7S/c1-10-14-24(27(42)30(44)36-22-15-16-22)37-29(43)26-25-23(34(25,7)8)19-41(26)31(45)28(33(4,5)6)38-32(46)39-35(17-12-11-13-18-35)20-49(47,48)40(9)21(2)3/h21-26,28H,10-20H2,1-9H3,(H,36,44)(H,37,43)(H2,38,39,46)/t23-,24-,25-,26-,28+/m0/s1
InChIKeyOBNXIKIBKYNSFL-LFGITCQGSA-N
XLogP2.69
TPSA174.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500708.97
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-[[methyl(propan-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-[[methyl(propan-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 25164233) is (1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-[[methyl(propan-2-yl)sulfamoyl]methyl]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)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-[[methyl(propan-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-[[methyl(propan-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-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)C(C)(C)C)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]-3-[(2S)-3,3-dimethyl-2-[[1-[[methyl(propan-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is OBNXIKIBKYNSFL-LFGITCQGSA-N. The full InChI is InChI=1S/C35H60N6O7S/c1-10-14-24(27(42)30(44)36-22-15-16-22)37-29(43)26-25-23(34(25,7)8)19-41(26)31(45)28(33(4,5)6)38-32(46)39-35(17-12-11-13-18-35)20-49(47,48)40(9)21(2)3/h21-26,28H,10-20H2,1-9H3,(H,36,44)(H,37,43)(H2,38,39,46)/t23-,24-,25-,26-,28+/m0/s1.
What are the key properties of (1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-[[methyl(propan-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-[[methyl(propan-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 708.97 g/mol, XLogP of 2.69, 14 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]-3-[(2S)-3,3-dimethyl-2-[[1-[[methyl(propan-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 25164233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).