4-cyclohexa-1,4-dien-1-yl-N-[(1S,2S)-1,2-diphenyl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfinylamino]ethyl]butanamide

C39H50N2O2S — CID 130468479

IUPAC4-cyclohexa-1,4-dien-1-yl-N-[(1S,2S)-1,2-diphenyl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfinylamino]ethyl]butanamide
SMILESCC(C)c1cc(C(C)C)c(S(=O)N[C@@H](c2ccccc2)[C@@H](NC(=O)CCCC2=CCC=CC2)c2ccccc2)c(C(C)C)c1
InChIInChI=1S/C39H50N2O2S/c1-27(2)33-25-34(28(3)4)39(35(26-33)29(5)6)44(43)41-38(32-22-14-9-15-23-32)37(31-20-12-8-13-21-31)40-36(42)24-16-19-30-17-10-7-11-18-30/h7-10,12-15,18,20-23,25-29,37-38,41H,11,16-17,19,24H2,1-6H3,(H,40,42)/t37-,38-,44?/m0/s1
InChIKeyGHPMNRAZMNQNQW-YKRQQQBOSA-N
MW610.91 g/mol
LogP9.71
Rot. Bonds14

About 4-cyclohexa-1,4-dien-1-yl-N-[(1S,2S)-1,2-diphenyl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfinylamino]ethyl]butanamide

4-cyclohexa-1,4-dien-1-yl-N-[(1S,2S)-1,2-diphenyl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfinylamino]ethyl]butanamide (PubChem CID 130468479) has the molecular formula C39H50N2O2S and a molecular weight of 610.91 g/mol. Its IUPAC name is 4-cyclohexa-1,4-dien-1-yl-N-[(1S,2S)-1,2-diphenyl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfinylamino]ethyl]butanamide.

Molecular Properties

Compound Name4-cyclohexa-1,4-dien-1-yl-N-[(1S,2S)-1,2-diphenyl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfinylamino]ethyl]butanamide
PubChem CID130468479
Molecular FormulaC39H50N2O2S
Molecular Weight610.91 g/mol
Exact Mass610.36
IUPAC Name4-cyclohexa-1,4-dien-1-yl-N-[(1S,2S)-1,2-diphenyl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfinylamino]ethyl]butanamide
SMILESCC(C)c1cc(C(C)C)c(S(=O)N[C@@H](c2ccccc2)[C@@H](NC(=O)CCCC2=CCC=CC2)c2ccccc2)c(C(C)C)c1
InChIInChI=1S/C39H50N2O2S/c1-27(2)33-25-34(28(3)4)39(35(26-33)29(5)6)44(43)41-38(32-22-14-9-15-23-32)37(31-20-12-8-13-21-31)40-36(42)24-16-19-30-17-10-7-11-18-30/h7-10,12-15,18,20-23,25-29,37-38,41H,11,16-17,19,24H2,1-6H3,(H,40,42)/t37-,38-,44?/m0/s1
InChIKeyGHPMNRAZMNQNQW-YKRQQQBOSA-N
XLogP9.71
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.91
LogP ≤ 59.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-cyclohexa-1,4-dien-1-yl-N-[(1S,2R)-1,2-diphenyl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]ethyl]butanamide
CID 130468480
2-amino-N-(3-cyclohexa-1,4-dien-1-ylpropyl)-2-[2,4,6-tri(propan-2-yl)phenyl]sulfonylacetamide
CID 118962368
2-[(3S,4S)-4-(4-cyclohexa-1,4-dien-1-ylbutylamino)-2-methyl-3,4-diphenylbutan-2-yl]-4,6-di(propan-2-yl)benzenesulfonamide
CID 118962387
N-(3-cyclohexa-1,4-dien-1-ylpropyl)-N'-methylsulfanyl-1,2-diphenylethane-1,2-diamine
CID 139469193
N-(3-cyclohexa-1,4-dien-1-ylpropyl)-N'-[2,4,6-tri(propan-2-yl)phenyl]sulfanylethane-1,2-diamine
CID 130468485
N,N'-bis[(1S)-1-phenylethyl]pentadecanediamide
CID 102132499
2-methyl-3-[4-(4-methylphenyl)butanoylamino]-3-phenylpropanoic acid
CID 119218621
4-naphthalen-2-yl-4-oxo-N-[(1R)-1-phenylethyl]butanamide
CID 8866306
3-[[5-(dimethylamino)-5-oxopentanoyl]amino]-2-methyl-3-phenylpropanoic acid
CID 119219112
4-amino-N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]butanamide;hydrochloride
CID 119272369
3-amino-N-(1-phenylethyl)propanamide
CID 16784228
N-[2-(4-cyclohexa-1,3-dien-1-ylbutylamino)-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 153496186

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexa-1,4-dien-1-yl-N-[(1S,2S)-1,2-diphenyl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfinylamino]ethyl]butanamide?
The IUPAC name of 4-cyclohexa-1,4-dien-1-yl-N-[(1S,2S)-1,2-diphenyl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfinylamino]ethyl]butanamide (CID 130468479) is 4-cyclohexa-1,4-dien-1-yl-N-[(1S,2S)-1,2-diphenyl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfinylamino]ethyl]butanamide.
What is the SMILES notation for 4-cyclohexa-1,4-dien-1-yl-N-[(1S,2S)-1,2-diphenyl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfinylamino]ethyl]butanamide?
The canonical SMILES for 4-cyclohexa-1,4-dien-1-yl-N-[(1S,2S)-1,2-diphenyl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfinylamino]ethyl]butanamide is CC(C)c1cc(C(C)C)c(S(=O)N[C@@H](c2ccccc2)[C@@H](NC(=O)CCCC2=CCC=CC2)c2ccccc2)c(C(C)C)c1.
What is the InChIKey of 4-cyclohexa-1,4-dien-1-yl-N-[(1S,2S)-1,2-diphenyl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfinylamino]ethyl]butanamide?
The InChIKey is GHPMNRAZMNQNQW-YKRQQQBOSA-N. The full InChI is InChI=1S/C39H50N2O2S/c1-27(2)33-25-34(28(3)4)39(35(26-33)29(5)6)44(43)41-38(32-22-14-9-15-23-32)37(31-20-12-8-13-21-31)40-36(42)24-16-19-30-17-10-7-11-18-30/h7-10,12-15,18,20-23,25-29,37-38,41H,11,16-17,19,24H2,1-6H3,(H,40,42)/t37-,38-,44?/m0/s1.
What are the key properties of 4-cyclohexa-1,4-dien-1-yl-N-[(1S,2S)-1,2-diphenyl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfinylamino]ethyl]butanamide?
4-cyclohexa-1,4-dien-1-yl-N-[(1S,2S)-1,2-diphenyl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfinylamino]ethyl]butanamide has a molecular weight of 610.91 g/mol, XLogP of 9.71, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexa-1,4-dien-1-yl-N-[(1S,2S)-1,2-diphenyl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfinylamino]ethyl]butanamide is sourced from PubChem (CID 130468479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).