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

C37H61N5O7S — CID 46884978

IUPAC(1R,2S,5S)-3-[(2S)-2-[[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(1S,2R)-2-ethyl-1-oxamoylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC[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(N)=O
InChIInChI=1S/C37H61N5O7S/c1-9-23-20-37(23,28(43)29(38)44)40-30(45)26-25-24(34(25,6)7)21-42(26)31(46)27(35(8)16-12-10-13-17-35)39-32(47)41-36(18-14-11-15-19-36)22(2)50(48,49)33(3,4)5/h22-27H,9-21H2,1-8H3,(H2,38,44)(H,40,45)(H2,39,41,47)/t22-,23-,24+,25+,26+,27-,37+/m1/s1
InChIKeyRNMVNYQSMLUGJD-VEVPNZOBSA-N
MW719.99 g/mol
LogP3.75
Rot. Bonds11

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

(1R,2S,5S)-3-[(2S)-2-[[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(1S,2R)-2-ethyl-1-oxamoylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 46884978) has the molecular formula C37H61N5O7S and a molecular weight of 719.99 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-[[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(1S,2R)-2-ethyl-1-oxamoylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-3-[(2S)-2-[[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(1S,2R)-2-ethyl-1-oxamoylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID46884978
Molecular FormulaC37H61N5O7S
Molecular Weight719.99 g/mol
Exact Mass719.43
IUPAC Name(1R,2S,5S)-3-[(2S)-2-[[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(1S,2R)-2-ethyl-1-oxamoylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC[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(N)=O
InChIInChI=1S/C37H61N5O7S/c1-9-23-20-37(23,28(43)29(38)44)40-30(45)26-25-24(34(25,6)7)21-42(26)31(46)27(35(8)16-12-10-13-17-35)39-32(47)41-36(18-14-11-15-19-36)22(2)50(48,49)33(3,4)5/h22-27H,9-21H2,1-8H3,(H2,38,44)(H,40,45)(H2,39,41,47)/t22-,23-,24+,25+,26+,27-,37+/m1/s1
InChIKeyRNMVNYQSMLUGJD-VEVPNZOBSA-N
XLogP3.75
TPSA184.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500719.99
LogP ≤ 53.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,2S,5S)-3-[(2S)-2-[[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(1S,2R)-2-ethyl-1-oxamoylcyclopropyl]-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)-3-[(2S)-2-[[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(1S,2R)-2-ethyl-1-oxamoylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-3-[(2S)-2-[[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(1S,2R)-2-ethyl-1-oxamoylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 46884978) is (1R,2S,5S)-3-[(2S)-2-[[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(1S,2R)-2-ethyl-1-oxamoylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-3-[(2S)-2-[[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(1S,2R)-2-ethyl-1-oxamoylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-3-[(2S)-2-[[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(1S,2R)-2-ethyl-1-oxamoylcyclopropyl]-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(N)=O.
What is the InChIKey of (1R,2S,5S)-3-[(2S)-2-[[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(1S,2R)-2-ethyl-1-oxamoylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is RNMVNYQSMLUGJD-VEVPNZOBSA-N. The full InChI is InChI=1S/C37H61N5O7S/c1-9-23-20-37(23,28(43)29(38)44)40-30(45)26-25-24(34(25,6)7)21-42(26)31(46)27(35(8)16-12-10-13-17-35)39-32(47)41-36(18-14-11-15-19-36)22(2)50(48,49)33(3,4)5/h22-27H,9-21H2,1-8H3,(H2,38,44)(H,40,45)(H2,39,41,47)/t22-,23-,24+,25+,26+,27-,37+/m1/s1.
What are the key properties of (1R,2S,5S)-3-[(2S)-2-[[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(1S,2R)-2-ethyl-1-oxamoylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-3-[(2S)-2-[[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(1S,2R)-2-ethyl-1-oxamoylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 719.99 g/mol, XLogP of 3.75, 11 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-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(1S,2R)-2-ethyl-1-oxamoylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 46884978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).