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

C40H65N5O7S — CID 46884973

IUPAC(1R,2S,5S)-3-[(2S)-2-[[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(1S,2R)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-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(=O)NC1CC1
InChIInChI=1S/C40H65N5O7S/c1-9-25-22-40(25,31(46)33(48)41-26-16-17-26)43-32(47)29-28-27(37(28,6)7)23-45(29)34(49)30(38(8)18-12-10-13-19-38)42-35(50)44-39(20-14-11-15-21-39)24(2)53(51,52)36(3,4)5/h24-30H,9-23H2,1-8H3,(H,41,48)(H,43,47)(H2,42,44,50)/t24-,25-,27+,28+,29+,30-,40+/m1/s1
InChIKeyPHULFRRJFPEECL-SDDDCJAJSA-N
MW760.05 g/mol
LogP4.54
Rot. Bonds12

About (1R,2S,5S)-3-[(2S)-2-[[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(1S,2R)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-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)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 46884973) has the molecular formula C40H65N5O7S and a molecular weight of 760.05 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)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-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)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID46884973
Molecular FormulaC40H65N5O7S
Molecular Weight760.05 g/mol
Exact Mass759.46
IUPAC Name(1R,2S,5S)-3-[(2S)-2-[[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(1S,2R)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-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(=O)NC1CC1
InChIInChI=1S/C40H65N5O7S/c1-9-25-22-40(25,31(46)33(48)41-26-16-17-26)43-32(47)29-28-27(37(28,6)7)23-45(29)34(49)30(38(8)18-12-10-13-19-38)42-35(50)44-39(20-14-11-15-21-39)24(2)53(51,52)36(3,4)5/h24-30H,9-23H2,1-8H3,(H,41,48)(H,43,47)(H2,42,44,50)/t24-,25-,27+,28+,29+,30-,40+/m1/s1
InChIKeyPHULFRRJFPEECL-SDDDCJAJSA-N
XLogP4.54
TPSA170.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500760.05
LogP ≤ 54.54
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)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-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)-3-[(2S)-2-[[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(1S,2R)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-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)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 46884973) is (1R,2S,5S)-3-[(2S)-2-[[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(1S,2R)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-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)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-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)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-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(=O)NC1CC1.
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)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is PHULFRRJFPEECL-SDDDCJAJSA-N. The full InChI is InChI=1S/C40H65N5O7S/c1-9-25-22-40(25,31(46)33(48)41-26-16-17-26)43-32(47)29-28-27(37(28,6)7)23-45(29)34(49)30(38(8)18-12-10-13-19-38)42-35(50)44-39(20-14-11-15-21-39)24(2)53(51,52)36(3,4)5/h24-30H,9-23H2,1-8H3,(H,41,48)(H,43,47)(H2,42,44,50)/t24-,25-,27+,28+,29+,30-,40+/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)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-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)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 760.05 g/mol, XLogP of 4.54, 12 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)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 46884973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).