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

C32H54N6O7S — CID 25164435

IUPAC(1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-(methylsulfamoylmethyl)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)NC)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1
InChIInChI=1S/C32H54N6O7S/c1-8-12-21(24(39)27(41)34-19-13-14-19)35-26(40)23-22-20(31(22,5)6)17-38(23)28(42)25(30(2,3)4)36-29(43)37-32(15-10-9-11-16-32)18-46(44,45)33-7/h19-23,25,33H,8-18H2,1-7H3,(H,34,41)(H,35,40)(H2,36,37,43)/t20-,21-,22-,23-,25+/m0/s1
InChIKeySRASUNHGNJJLOE-IJELJUKBSA-N
MW666.89 g/mol
LogP1.57
Rot. Bonds13

About (1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-(methylsulfamoylmethyl)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-(methylsulfamoylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 25164435) has the molecular formula C32H54N6O7S and a molecular weight of 666.89 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-(methylsulfamoylmethyl)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-(methylsulfamoylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID25164435
Molecular FormulaC32H54N6O7S
Molecular Weight666.89 g/mol
Exact Mass666.38
IUPAC Name(1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-(methylsulfamoylmethyl)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)NC)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1
InChIInChI=1S/C32H54N6O7S/c1-8-12-21(24(39)27(41)34-19-13-14-19)35-26(40)23-22-20(31(22,5)6)17-38(23)28(42)25(30(2,3)4)36-29(43)37-32(15-10-9-11-16-32)18-46(44,45)33-7/h19-23,25,33H,8-18H2,1-7H3,(H,34,41)(H,35,40)(H2,36,37,43)/t20-,21-,22-,23-,25+/m0/s1
InChIKeySRASUNHGNJJLOE-IJELJUKBSA-N
XLogP1.57
TPSA182.88 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.89
LogP ≤ 51.57
H-Bond Donors ≤ 55
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-(methylsulfamoylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(methylsulfamoylmethyl)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-(methylsulfamoylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 25164435) is (1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-(methylsulfamoylmethyl)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-(methylsulfamoylmethyl)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-(methylsulfamoylmethyl)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)NC)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-(methylsulfamoylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is SRASUNHGNJJLOE-IJELJUKBSA-N. The full InChI is InChI=1S/C32H54N6O7S/c1-8-12-21(24(39)27(41)34-19-13-14-19)35-26(40)23-22-20(31(22,5)6)17-38(23)28(42)25(30(2,3)4)36-29(43)37-32(15-10-9-11-16-32)18-46(44,45)33-7/h19-23,25,33H,8-18H2,1-7H3,(H,34,41)(H,35,40)(H2,36,37,43)/t20-,21-,22-,23-,25+/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-(methylsulfamoylmethyl)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-(methylsulfamoylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 666.89 g/mol, XLogP of 1.57, 13 rotatable bonds, 5 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-(methylsulfamoylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 25164435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).