(2R)-N-cyclohexyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide

C29H40N2O3S — CID 100588573

IUPAC(2R)-N-cyclohexyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CSCc1cc(C)cc(C)c1
InChIInChI=1S/C29H40N2O3S/c1-5-27(29(33)30-25-11-7-6-8-12-25)31(18-23-10-9-13-26(17-23)34-4)28(32)20-35-19-24-15-21(2)14-22(3)16-24/h9-10,13-17,25,27H,5-8,11-12,18-20H2,1-4H3,(H,30,33)/t27-/m1/s1
InChIKeyZWDITBOQNRDJBA-HHHXNRCGSA-N
MW496.72 g/mol
LogP5.80
Rot. Bonds11

About (2R)-N-cyclohexyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide

(2R)-N-cyclohexyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide (PubChem CID 100588573) has the molecular formula C29H40N2O3S and a molecular weight of 496.72 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide.

Molecular Properties

Compound Name(2R)-N-cyclohexyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
PubChem CID100588573
Molecular FormulaC29H40N2O3S
Molecular Weight496.72 g/mol
Exact Mass496.28
IUPAC Name(2R)-N-cyclohexyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CSCc1cc(C)cc(C)c1
InChIInChI=1S/C29H40N2O3S/c1-5-27(29(33)30-25-11-7-6-8-12-25)31(18-23-10-9-13-26(17-23)34-4)28(32)20-35-19-24-15-21(2)14-22(3)16-24/h9-10,13-17,25,27H,5-8,11-12,18-20H2,1-4H3,(H,30,33)/t27-/m1/s1
InChIKeyZWDITBOQNRDJBA-HHHXNRCGSA-N
XLogP5.80
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.72
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-N-cyclohexyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide with MolForge

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Related Compounds

(2R)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanamide
CID 100593725
N-cyclopentyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132615277
(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 100588644
(2S)-N-cyclohexyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 100593669
(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]butanamide
CID 100576173
(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-(2-phenylsulfanylacetyl)amino]butanamide
CID 100588455
2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132620195
(2S)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100535863
(2R)-2-[(3-methoxyphenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
CID 100611475
N-cyclopentyl-2-[(4-methoxyphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanamide
CID 132615289
2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132615837
(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanamide
CID 100581861

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclohexyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide?
The IUPAC name of (2R)-N-cyclohexyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide (CID 100588573) is (2R)-N-cyclohexyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide.
What is the SMILES notation for (2R)-N-cyclohexyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide?
The canonical SMILES for (2R)-N-cyclohexyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide is CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CSCc1cc(C)cc(C)c1.
What is the InChIKey of (2R)-N-cyclohexyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide?
The InChIKey is ZWDITBOQNRDJBA-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H40N2O3S/c1-5-27(29(33)30-25-11-7-6-8-12-25)31(18-23-10-9-13-26(17-23)34-4)28(32)20-35-19-24-15-21(2)14-22(3)16-24/h9-10,13-17,25,27H,5-8,11-12,18-20H2,1-4H3,(H,30,33)/t27-/m1/s1.
What are the key properties of (2R)-N-cyclohexyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide?
(2R)-N-cyclohexyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide has a molecular weight of 496.72 g/mol, XLogP of 5.80, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclohexyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide is sourced from PubChem (CID 100588573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).