(2S)-2-(benzhydrylamino)-N-[4-cyano-4-(4-methoxyphenyl)-5-methylhexyl]-4-methylsulfanylbutanamide

C33H41N3O2S — CID 70053578

IUPAC(2S)-2-(benzhydrylamino)-N-[4-cyano-4-(4-methoxyphenyl)-5-methylhexyl]-4-methylsulfanylbutanamide
SMILESCOc1ccc(C(C#N)(CCCNC(=O)[C@H](CCSC)NC(c2ccccc2)c2ccccc2)C(C)C)cc1
InChIInChI=1S/C33H41N3O2S/c1-25(2)33(24-34,28-16-18-29(38-3)19-17-28)21-11-22-35-32(37)30(20-23-39-4)36-31(26-12-7-5-8-13-26)27-14-9-6-10-15-27/h5-10,12-19,25,30-31,36H,11,20-23H2,1-4H3,(H,35,37)/t30-,33?/m0/s1
InChIKeyDDGLNBZVGHPERU-JKNLKRECSA-N
MW543.78 g/mol
LogP6.51
Rot. Bonds15

About (2S)-2-(benzhydrylamino)-N-[4-cyano-4-(4-methoxyphenyl)-5-methylhexyl]-4-methylsulfanylbutanamide

(2S)-2-(benzhydrylamino)-N-[4-cyano-4-(4-methoxyphenyl)-5-methylhexyl]-4-methylsulfanylbutanamide (PubChem CID 70053578) has the molecular formula C33H41N3O2S and a molecular weight of 543.78 g/mol. Its IUPAC name is (2S)-2-(benzhydrylamino)-N-[4-cyano-4-(4-methoxyphenyl)-5-methylhexyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-(benzhydrylamino)-N-[4-cyano-4-(4-methoxyphenyl)-5-methylhexyl]-4-methylsulfanylbutanamide
PubChem CID70053578
Molecular FormulaC33H41N3O2S
Molecular Weight543.78 g/mol
Exact Mass543.29
IUPAC Name(2S)-2-(benzhydrylamino)-N-[4-cyano-4-(4-methoxyphenyl)-5-methylhexyl]-4-methylsulfanylbutanamide
SMILESCOc1ccc(C(C#N)(CCCNC(=O)[C@H](CCSC)NC(c2ccccc2)c2ccccc2)C(C)C)cc1
InChIInChI=1S/C33H41N3O2S/c1-25(2)33(24-34,28-16-18-29(38-3)19-17-28)21-11-22-35-32(37)30(20-23-39-4)36-31(26-12-7-5-8-13-26)27-14-9-6-10-15-27/h5-10,12-19,25,30-31,36H,11,20-23H2,1-4H3,(H,35,37)/t30-,33?/m0/s1
InChIKeyDDGLNBZVGHPERU-JKNLKRECSA-N
XLogP6.51
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.78
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-(benzhydrylamino)-N-[4-cyano-4-(4-methoxyphenyl)-5-methylhexyl]-4-methylsulfanylbutanamide with MolForge

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Related Compounds

N-[4-cyano-4-(4-methoxyphenyl)-5-methylhexyl]-2-(2,2-diphenylethylamino)acetamide
CID 70051548
N-[2-[[2-(benzenesulfonamido)-4-methylsulfanylbutanoyl]amino]ethyl]-4-methoxybenzamide
CID 55960223
5-[3-(3,5-dimethoxyphenyl)propylamino]-2-phenyl-2-propan-2-ylpentanenitrile;sulfamic acid
CID 67861543
(2R)-2-(benzhydrylamino)-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 9445831
N-[1-[2-[(4-methoxyphenyl)sulfonylamino]ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 43050505
N-[(2S)-1-[[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 37288622
4-methoxy-N-[(2R)-1-[(2-methylphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 9104470
(2R)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2497560
(2S)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2497555
4-methoxy-N-[3-(1-phenylethoxy)propyl]benzamide
CID 42942710
N-[1-(3-aminobutylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 119496086
2-(3,4-dimethoxyphenyl)-5-(2-phenylhexylamino)-2-propan-2-ylpentanenitrile
CID 19038594

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzhydrylamino)-N-[4-cyano-4-(4-methoxyphenyl)-5-methylhexyl]-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-(benzhydrylamino)-N-[4-cyano-4-(4-methoxyphenyl)-5-methylhexyl]-4-methylsulfanylbutanamide (CID 70053578) is (2S)-2-(benzhydrylamino)-N-[4-cyano-4-(4-methoxyphenyl)-5-methylhexyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-(benzhydrylamino)-N-[4-cyano-4-(4-methoxyphenyl)-5-methylhexyl]-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-(benzhydrylamino)-N-[4-cyano-4-(4-methoxyphenyl)-5-methylhexyl]-4-methylsulfanylbutanamide is COc1ccc(C(C#N)(CCCNC(=O)[C@H](CCSC)NC(c2ccccc2)c2ccccc2)C(C)C)cc1.
What is the InChIKey of (2S)-2-(benzhydrylamino)-N-[4-cyano-4-(4-methoxyphenyl)-5-methylhexyl]-4-methylsulfanylbutanamide?
The InChIKey is DDGLNBZVGHPERU-JKNLKRECSA-N. The full InChI is InChI=1S/C33H41N3O2S/c1-25(2)33(24-34,28-16-18-29(38-3)19-17-28)21-11-22-35-32(37)30(20-23-39-4)36-31(26-12-7-5-8-13-26)27-14-9-6-10-15-27/h5-10,12-19,25,30-31,36H,11,20-23H2,1-4H3,(H,35,37)/t30-,33?/m0/s1.
What are the key properties of (2S)-2-(benzhydrylamino)-N-[4-cyano-4-(4-methoxyphenyl)-5-methylhexyl]-4-methylsulfanylbutanamide?
(2S)-2-(benzhydrylamino)-N-[4-cyano-4-(4-methoxyphenyl)-5-methylhexyl]-4-methylsulfanylbutanamide has a molecular weight of 543.78 g/mol, XLogP of 6.51, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzhydrylamino)-N-[4-cyano-4-(4-methoxyphenyl)-5-methylhexyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 70053578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).