(1S,2S)-N-(4-cyclohexa-1,4-dien-1-ylbutyl)-1,2-diphenyl-N'-[2,4,6-tri(propan-2-yl)phenyl]sulfanylethane-1,2-diamine

C39H52N2S — CID 130468489

IUPAC(1S,2S)-N-(4-cyclohexa-1,4-dien-1-ylbutyl)-1,2-diphenyl-N'-[2,4,6-tri(propan-2-yl)phenyl]sulfanylethane-1,2-diamine
SMILESCC(C)c1cc(C(C)C)c(SN[C@@H](c2ccccc2)[C@@H](NCCCCC2=CCC=CC2)c2ccccc2)c(C(C)C)c1
InChIInChI=1S/C39H52N2S/c1-28(2)34-26-35(29(3)4)39(36(27-34)30(5)6)42-41-38(33-23-14-9-15-24-33)37(32-21-12-8-13-22-32)40-25-17-16-20-31-18-10-7-11-19-31/h7-10,12-15,19,21-24,26-30,37-38,40-41H,11,16-18,20,25H2,1-6H3/t37-,38-/m0/s1
InChIKeyXVWMATLGUHUOGX-UWXQCODUSA-N
MW580.93 g/mol
LogP11.17
Rot. Bonds15

About (1S,2S)-N-(4-cyclohexa-1,4-dien-1-ylbutyl)-1,2-diphenyl-N'-[2,4,6-tri(propan-2-yl)phenyl]sulfanylethane-1,2-diamine

(1S,2S)-N-(4-cyclohexa-1,4-dien-1-ylbutyl)-1,2-diphenyl-N'-[2,4,6-tri(propan-2-yl)phenyl]sulfanylethane-1,2-diamine (PubChem CID 130468489) has the molecular formula C39H52N2S and a molecular weight of 580.93 g/mol. Its IUPAC name is (1S,2S)-N-(4-cyclohexa-1,4-dien-1-ylbutyl)-1,2-diphenyl-N'-[2,4,6-tri(propan-2-yl)phenyl]sulfanylethane-1,2-diamine.

Molecular Properties

Compound Name(1S,2S)-N-(4-cyclohexa-1,4-dien-1-ylbutyl)-1,2-diphenyl-N'-[2,4,6-tri(propan-2-yl)phenyl]sulfanylethane-1,2-diamine
PubChem CID130468489
Molecular FormulaC39H52N2S
Molecular Weight580.93 g/mol
Exact Mass580.39
IUPAC Name(1S,2S)-N-(4-cyclohexa-1,4-dien-1-ylbutyl)-1,2-diphenyl-N'-[2,4,6-tri(propan-2-yl)phenyl]sulfanylethane-1,2-diamine
SMILESCC(C)c1cc(C(C)C)c(SN[C@@H](c2ccccc2)[C@@H](NCCCCC2=CCC=CC2)c2ccccc2)c(C(C)C)c1
InChIInChI=1S/C39H52N2S/c1-28(2)34-26-35(29(3)4)39(36(27-34)30(5)6)42-41-38(33-23-14-9-15-24-33)37(32-21-12-8-13-22-32)40-25-17-16-20-31-18-10-7-11-19-31/h7-10,12-15,19,21-24,26-30,37-38,40-41H,11,16-18,20,25H2,1-6H3/t37-,38-/m0/s1
InChIKeyXVWMATLGUHUOGX-UWXQCODUSA-N
XLogP11.17
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.93
LogP ≤ 511.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S,2S)-2-(4-cyclohexa-1,4-dien-1-ylbutylamino)-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfinamide
CID 130468488
N-(3-cyclohexa-1,4-dien-1-ylpropyl)-N'-methylsulfanyl-1,2-diphenylethane-1,2-diamine
CID 139469193
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
[(1R)-1-(3-cyclohexa-1,4-dien-1-ylpropylamino)-2-phenyl-2-(sulfinatoamino)ethyl]benzene
CID 122494985
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
N-[2-(4-cyclohexa-1,3-dien-1-ylbutylamino)-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 153496186
N-[(1S,2S)-2-[4-(5-methylcyclohexa-1,4-dien-1-yl)butylamino]-1,2-diphenylethyl]benzenesulfonamide
CID 150853992
(1S)-N-methyl-1-phenyl-N'-[2,4,6-tri(propan-2-yl)phenyl]sulfanylethane-1,2-diamine
CID 146516060
(1R,2R)-N,N'-dibutyl-1,2-diphenylethane-1,2-diamine
CID 100914664
N,N'-bis[(1R)-1-phenylethyl]heptane-1,7-diamine
CID 101387383
2-methyl-5-[(2-methyl-1-phenylpropyl)amino]pentan-1-ol
CID 113350165
N,N'-bis[(1R)-1-phenylethyl]propane-1,3-diamine
CID 12964090

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-N-(4-cyclohexa-1,4-dien-1-ylbutyl)-1,2-diphenyl-N'-[2,4,6-tri(propan-2-yl)phenyl]sulfanylethane-1,2-diamine?
The IUPAC name of (1S,2S)-N-(4-cyclohexa-1,4-dien-1-ylbutyl)-1,2-diphenyl-N'-[2,4,6-tri(propan-2-yl)phenyl]sulfanylethane-1,2-diamine (CID 130468489) is (1S,2S)-N-(4-cyclohexa-1,4-dien-1-ylbutyl)-1,2-diphenyl-N'-[2,4,6-tri(propan-2-yl)phenyl]sulfanylethane-1,2-diamine.
What is the SMILES notation for (1S,2S)-N-(4-cyclohexa-1,4-dien-1-ylbutyl)-1,2-diphenyl-N'-[2,4,6-tri(propan-2-yl)phenyl]sulfanylethane-1,2-diamine?
The canonical SMILES for (1S,2S)-N-(4-cyclohexa-1,4-dien-1-ylbutyl)-1,2-diphenyl-N'-[2,4,6-tri(propan-2-yl)phenyl]sulfanylethane-1,2-diamine is CC(C)c1cc(C(C)C)c(SN[C@@H](c2ccccc2)[C@@H](NCCCCC2=CCC=CC2)c2ccccc2)c(C(C)C)c1.
What is the InChIKey of (1S,2S)-N-(4-cyclohexa-1,4-dien-1-ylbutyl)-1,2-diphenyl-N'-[2,4,6-tri(propan-2-yl)phenyl]sulfanylethane-1,2-diamine?
The InChIKey is XVWMATLGUHUOGX-UWXQCODUSA-N. The full InChI is InChI=1S/C39H52N2S/c1-28(2)34-26-35(29(3)4)39(36(27-34)30(5)6)42-41-38(33-23-14-9-15-24-33)37(32-21-12-8-13-22-32)40-25-17-16-20-31-18-10-7-11-19-31/h7-10,12-15,19,21-24,26-30,37-38,40-41H,11,16-18,20,25H2,1-6H3/t37-,38-/m0/s1.
What are the key properties of (1S,2S)-N-(4-cyclohexa-1,4-dien-1-ylbutyl)-1,2-diphenyl-N'-[2,4,6-tri(propan-2-yl)phenyl]sulfanylethane-1,2-diamine?
(1S,2S)-N-(4-cyclohexa-1,4-dien-1-ylbutyl)-1,2-diphenyl-N'-[2,4,6-tri(propan-2-yl)phenyl]sulfanylethane-1,2-diamine has a molecular weight of 580.93 g/mol, XLogP of 11.17, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-N-(4-cyclohexa-1,4-dien-1-ylbutyl)-1,2-diphenyl-N'-[2,4,6-tri(propan-2-yl)phenyl]sulfanylethane-1,2-diamine is sourced from PubChem (CID 130468489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).