N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfinylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hex-1-ene-2-carboxamide

C35H50N6O6S — CID 143356262

IUPACN-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfinylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hex-1-ene-2-carboxamide
SMILESCC1(C)C2=C(C(=O)NC(CC3CCC3)C(=O)C(N)=O)N(C(=O)[C@@H](NC(=O)NC3(CS(=O)c4ccccn4)CCCCC3)C(C)(C)C)CC21
InChIInChI=1S/C35H50N6O6S/c1-33(2,3)28(39-32(46)40-35(15-8-6-9-16-35)20-48(47)24-14-7-10-17-37-24)31(45)41-19-22-25(34(22,4)5)26(41)30(44)38-23(27(42)29(36)43)18-21-12-11-13-21/h7,10,14,17,21-23,28H,6,8-9,11-13,15-16,18-20H2,1-5H3,(H2,36,43)(H,38,44)(H2,39,40,46)/t22?,23?,28-,48?/m1/s1
InChIKeyPTXQKQWUXVETGF-CEWMCRPMSA-N
MW682.89 g/mol
LogP3.09
Rot. Bonds12

About N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfinylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hex-1-ene-2-carboxamide

N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfinylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hex-1-ene-2-carboxamide (PubChem CID 143356262) has the molecular formula C35H50N6O6S and a molecular weight of 682.89 g/mol. Its IUPAC name is N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfinylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hex-1-ene-2-carboxamide.

Molecular Properties

Compound NameN-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfinylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hex-1-ene-2-carboxamide
PubChem CID143356262
Molecular FormulaC35H50N6O6S
Molecular Weight682.89 g/mol
Exact Mass682.35
IUPAC NameN-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfinylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hex-1-ene-2-carboxamide
SMILESCC1(C)C2=C(C(=O)NC(CC3CCC3)C(=O)C(N)=O)N(C(=O)[C@@H](NC(=O)NC3(CS(=O)c4ccccn4)CCCCC3)C(C)(C)C)CC21
InChIInChI=1S/C35H50N6O6S/c1-33(2,3)28(39-32(46)40-35(15-8-6-9-16-35)20-48(47)24-14-7-10-17-37-24)31(45)41-19-22-25(34(22,4)5)26(41)30(44)38-23(27(42)29(36)43)18-21-12-11-13-21/h7,10,14,17,21-23,28H,6,8-9,11-13,15-16,18-20H2,1-5H3,(H2,36,43)(H,38,44)(H2,39,40,46)/t22?,23?,28-,48?/m1/s1
InChIKeyPTXQKQWUXVETGF-CEWMCRPMSA-N
XLogP3.09
TPSA180.66 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.89
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfinylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hex-1-ene-2-carboxamide with MolForge

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Related Compounds

N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-2,4-dimethylpentan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hex-1-ene-2-carboxamide
CID 143362998
(4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-4-ethylpyrrolidine-2-carboxamide;propane
CID 143358322
(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[1-[[(Z)-tert-butyl(ethylidene)-λ4-sulfanyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-4-phenylmethoxypyrrolidine-2-carboxamide
CID 143315834
(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfinylmethyl)cyclohexyl]carbamoylamino]butanoyl]-4-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide
CID 162581209
(2S,3S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-3-methyl-3-propan-2-ylpyrrolidine-2-carboxamide
CID 143360216
(2S,4S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[1-(1,3-thiazol-2-ylmethyl)cyclohexyl]carbamoylamino]butanoyl]-4-(3-methylbut-2-en-2-yl)pyrrolidine-2-carboxamide
CID 143101649
(1S,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(1,3-thiazol-2-ylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.2.0]heptane-2-carboxamide
CID 143102366
N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(benzenesulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-5,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 70320562
(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridine-2-carbonyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58845956
(2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[(1-benzylcyclopentyl)carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 143355238
N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;propane
CID 143354145
(5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-3,3-dimethyl-2-[[3-[(pyrimidin-2-ylamino)methyl]oxetan-3-yl]carbamoylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
CID 59551259

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfinylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hex-1-ene-2-carboxamide?
The IUPAC name of N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfinylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hex-1-ene-2-carboxamide (CID 143356262) is N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfinylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hex-1-ene-2-carboxamide.
What is the SMILES notation for N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfinylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hex-1-ene-2-carboxamide?
The canonical SMILES for N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfinylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hex-1-ene-2-carboxamide is CC1(C)C2=C(C(=O)NC(CC3CCC3)C(=O)C(N)=O)N(C(=O)[C@@H](NC(=O)NC3(CS(=O)c4ccccn4)CCCCC3)C(C)(C)C)CC21.
What is the InChIKey of N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfinylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hex-1-ene-2-carboxamide?
The InChIKey is PTXQKQWUXVETGF-CEWMCRPMSA-N. The full InChI is InChI=1S/C35H50N6O6S/c1-33(2,3)28(39-32(46)40-35(15-8-6-9-16-35)20-48(47)24-14-7-10-17-37-24)31(45)41-19-22-25(34(22,4)5)26(41)30(44)38-23(27(42)29(36)43)18-21-12-11-13-21/h7,10,14,17,21-23,28H,6,8-9,11-13,15-16,18-20H2,1-5H3,(H2,36,43)(H,38,44)(H2,39,40,46)/t22?,23?,28-,48?/m1/s1.
What are the key properties of N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfinylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hex-1-ene-2-carboxamide?
N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfinylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hex-1-ene-2-carboxamide has a molecular weight of 682.89 g/mol, XLogP of 3.09, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfinylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hex-1-ene-2-carboxamide is sourced from PubChem (CID 143356262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).