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

C38H61N5O7S — CID 46884975

IUPAC(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-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(CS(=O)(=O)C(C)(C)C)CCCCC1)C1CCCCC1)C2(C)C)C(=O)C(=O)NC1CC1
InChIInChI=1S/C38H61N5O7S/c1-7-24-20-38(24,30(44)32(46)39-25-16-17-25)41-31(45)29-27-26(36(27,5)6)21-43(29)33(47)28(23-14-10-8-11-15-23)40-34(48)42-37(18-12-9-13-19-37)22-51(49,50)35(2,3)4/h23-29H,7-22H2,1-6H3,(H,39,46)(H,41,45)(H2,40,42,48)/t24-,26+,27+,28+,29+,38+/m1/s1
InChIKeyUCNUIOLFZJLUEX-GRWPRESESA-N
MW732.00 g/mol
LogP3.77
Rot. Bonds12

About (1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-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-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-N-[(1S,2R)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 46884975) has the molecular formula C38H61N5O7S and a molecular weight of 732.00 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-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-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-N-[(1S,2R)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID46884975
Molecular FormulaC38H61N5O7S
Molecular Weight732.00 g/mol
Exact Mass731.43
IUPAC Name(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-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(CS(=O)(=O)C(C)(C)C)CCCCC1)C1CCCCC1)C2(C)C)C(=O)C(=O)NC1CC1
InChIInChI=1S/C38H61N5O7S/c1-7-24-20-38(24,30(44)32(46)39-25-16-17-25)41-31(45)29-27-26(36(27,5)6)21-43(29)33(47)28(23-14-10-8-11-15-23)40-34(48)42-37(18-12-9-13-19-37)22-51(49,50)35(2,3)4/h23-29H,7-22H2,1-6H3,(H,39,46)(H,41,45)(H2,40,42,48)/t24-,26+,27+,28+,29+,38+/m1/s1
InChIKeyUCNUIOLFZJLUEX-GRWPRESESA-N
XLogP3.77
TPSA170.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500732.00
LogP ≤ 53.77
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-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-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-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-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-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-N-[(1S,2R)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 46884975) is (1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-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-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-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-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-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(CS(=O)(=O)C(C)(C)C)CCCCC1)C1CCCCC1)C2(C)C)C(=O)C(=O)NC1CC1.
What is the InChIKey of (1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-N-[(1S,2R)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is UCNUIOLFZJLUEX-GRWPRESESA-N. The full InChI is InChI=1S/C38H61N5O7S/c1-7-24-20-38(24,30(44)32(46)39-25-16-17-25)41-31(45)29-27-26(36(27,5)6)21-43(29)33(47)28(23-14-10-8-11-15-23)40-34(48)42-37(18-12-9-13-19-37)22-51(49,50)35(2,3)4/h23-29H,7-22H2,1-6H3,(H,39,46)(H,41,45)(H2,40,42,48)/t24-,26+,27+,28+,29+,38+/m1/s1.
What are the key properties of (1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-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-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-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 732.00 g/mol, XLogP of 3.77, 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-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-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 46884975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).