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

C35H57N5O7S — CID 25168419

IUPAC(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-[2-(cyclopropylamino)-2-oxoacetyl]cyclobutyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC1(C(=O)C(=O)NC3CC3)CCC1)C2(C)C
InChIInChI=1S/C35H57N5O7S/c1-31(2,3)25(37-30(45)39-34(15-10-9-11-16-34)20-48(46,47)32(4,5)6)29(44)40-19-22-23(33(22,7)8)24(40)27(42)38-35(17-12-18-35)26(41)28(43)36-21-13-14-21/h21-25H,9-20H2,1-8H3,(H,36,43)(H,38,42)(H2,37,39,45)/t22-,23-,24-,25+/m0/s1
InChIKeyJMLRXZNFEFEHCB-OJJQZRKESA-N
MW691.94 g/mol
LogP2.99
Rot. Bonds10

About (1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-[2-(cyclopropylamino)-2-oxoacetyl]cyclobutyl]-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]cyclobutyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 25168419) has the molecular formula C35H57N5O7S and a molecular weight of 691.94 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]cyclobutyl]-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]cyclobutyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID25168419
Molecular FormulaC35H57N5O7S
Molecular Weight691.94 g/mol
Exact Mass691.40
IUPAC Name(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-[2-(cyclopropylamino)-2-oxoacetyl]cyclobutyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC1(C(=O)C(=O)NC3CC3)CCC1)C2(C)C
InChIInChI=1S/C35H57N5O7S/c1-31(2,3)25(37-30(45)39-34(15-10-9-11-16-34)20-48(46,47)32(4,5)6)29(44)40-19-22-23(33(22,7)8)24(40)27(42)38-35(17-12-18-35)26(41)28(43)36-21-13-14-21/h21-25H,9-20H2,1-8H3,(H,36,43)(H,38,42)(H2,37,39,45)/t22-,23-,24-,25+/m0/s1
InChIKeyJMLRXZNFEFEHCB-OJJQZRKESA-N
XLogP2.99
TPSA170.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.94
LogP ≤ 52.99
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]cyclobutyl]-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]cyclobutyl]-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]cyclobutyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 25168419) is (1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-[2-(cyclopropylamino)-2-oxoacetyl]cyclobutyl]-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]cyclobutyl]-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]cyclobutyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)(C)[C@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC1(C(=O)C(=O)NC3CC3)CCC1)C2(C)C.
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]cyclobutyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is JMLRXZNFEFEHCB-OJJQZRKESA-N. The full InChI is InChI=1S/C35H57N5O7S/c1-31(2,3)25(37-30(45)39-34(15-10-9-11-16-34)20-48(46,47)32(4,5)6)29(44)40-19-22-23(33(22,7)8)24(40)27(42)38-35(17-12-18-35)26(41)28(43)36-21-13-14-21/h21-25H,9-20H2,1-8H3,(H,36,43)(H,38,42)(H2,37,39,45)/t22-,23-,24-,25+/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]cyclobutyl]-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]cyclobutyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 691.94 g/mol, XLogP of 2.99, 10 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]cyclobutyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 25168419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).