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

C37H61N5O7S — CID 46884972

IUPAC(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-[2-(cyclopropylamino)-2-oxoacetyl]-3-ethylcyclobutyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCCC1CC(NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@@H](NC(=O)NC2(CS(=O)(=O)C(C)(C)C)CCCCC2)C(C)(C)C)C3(C)C)(C(=O)C(=O)NC2CC2)C1
InChIInChI=1S/C37H61N5O7S/c1-10-22-18-37(19-22,28(43)30(45)38-23-14-15-23)40-29(44)26-25-24(35(25,8)9)20-42(26)31(46)27(33(2,3)4)39-32(47)41-36(16-12-11-13-17-36)21-50(48,49)34(5,6)7/h22-27H,10-21H2,1-9H3,(H,38,45)(H,40,44)(H2,39,41,47)/t22?,24-,25-,26-,27+,37?/m0/s1
InChIKeyGATQKFYFILSIQM-ICUOAHSCSA-N
MW719.99 g/mol
LogP3.62
Rot. Bonds11

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

(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-[2-(cyclopropylamino)-2-oxoacetyl]-3-ethylcyclobutyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 46884972) 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-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-[2-(cyclopropylamino)-2-oxoacetyl]-3-ethylcyclobutyl]-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]-3,3-dimethylbutanoyl]-N-[1-[2-(cyclopropylamino)-2-oxoacetyl]-3-ethylcyclobutyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID46884972
Molecular FormulaC37H61N5O7S
Molecular Weight719.99 g/mol
Exact Mass719.43
IUPAC Name(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-[2-(cyclopropylamino)-2-oxoacetyl]-3-ethylcyclobutyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCCC1CC(NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@@H](NC(=O)NC2(CS(=O)(=O)C(C)(C)C)CCCCC2)C(C)(C)C)C3(C)C)(C(=O)C(=O)NC2CC2)C1
InChIInChI=1S/C37H61N5O7S/c1-10-22-18-37(19-22,28(43)30(45)38-23-14-15-23)40-29(44)26-25-24(35(25,8)9)20-42(26)31(46)27(33(2,3)4)39-32(47)41-36(16-12-11-13-17-36)21-50(48,49)34(5,6)7/h22-27H,10-21H2,1-9H3,(H,38,45)(H,40,44)(H2,39,41,47)/t22?,24-,25-,26-,27+,37?/m0/s1
InChIKeyGATQKFYFILSIQM-ICUOAHSCSA-N
XLogP3.62
TPSA170.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500719.99
LogP ≤ 53.62
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]-3,3-dimethylbutanoyl]-N-[1-[2-(cyclopropylamino)-2-oxoacetyl]-3-ethylcyclobutyl]-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-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-[2-(cyclopropylamino)-2-oxoacetyl]-3-ethylcyclobutyl]-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]-3,3-dimethylbutanoyl]-N-[1-[2-(cyclopropylamino)-2-oxoacetyl]-3-ethylcyclobutyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 46884972) is (1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-[2-(cyclopropylamino)-2-oxoacetyl]-3-ethylcyclobutyl]-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]-3,3-dimethylbutanoyl]-N-[1-[2-(cyclopropylamino)-2-oxoacetyl]-3-ethylcyclobutyl]-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]-3,3-dimethylbutanoyl]-N-[1-[2-(cyclopropylamino)-2-oxoacetyl]-3-ethylcyclobutyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CCC1CC(NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@@H](NC(=O)NC2(CS(=O)(=O)C(C)(C)C)CCCCC2)C(C)(C)C)C3(C)C)(C(=O)C(=O)NC2CC2)C1.
What is the InChIKey of (1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-[2-(cyclopropylamino)-2-oxoacetyl]-3-ethylcyclobutyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is GATQKFYFILSIQM-ICUOAHSCSA-N. The full InChI is InChI=1S/C37H61N5O7S/c1-10-22-18-37(19-22,28(43)30(45)38-23-14-15-23)40-29(44)26-25-24(35(25,8)9)20-42(26)31(46)27(33(2,3)4)39-32(47)41-36(16-12-11-13-17-36)21-50(48,49)34(5,6)7/h22-27H,10-21H2,1-9H3,(H,38,45)(H,40,44)(H2,39,41,47)/t22?,24-,25-,26-,27+,37?/m0/s1.
What are the key properties of (1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-[2-(cyclopropylamino)-2-oxoacetyl]-3-ethylcyclobutyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-[2-(cyclopropylamino)-2-oxoacetyl]-3-ethylcyclobutyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 719.99 g/mol, XLogP of 3.62, 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-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-[2-(cyclopropylamino)-2-oxoacetyl]-3-ethylcyclobutyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 46884972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).