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

C28H38N2O3S — CID 100593725

IUPAC(2R)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CSCc1cccc(C)c1
InChIInChI=1S/C28H38N2O3S/c1-4-26(28(32)29-24-13-6-5-7-14-24)30(18-22-11-9-15-25(17-22)33-3)27(31)20-34-19-23-12-8-10-21(2)16-23/h8-12,15-17,24,26H,4-7,13-14,18-20H2,1-3H3,(H,29,32)/t26-/m1/s1
InChIKeyNIMYNJKQBIMYRX-AREMUKBSSA-N
MW482.69 g/mol
LogP5.49
Rot. Bonds11

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

(2R)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanamide (PubChem CID 100593725) has the molecular formula C28H38N2O3S and a molecular weight of 482.69 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanamide.

Molecular Properties

Compound Name(2R)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanamide
PubChem CID100593725
Molecular FormulaC28H38N2O3S
Molecular Weight482.69 g/mol
Exact Mass482.26
IUPAC Name(2R)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CSCc1cccc(C)c1
InChIInChI=1S/C28H38N2O3S/c1-4-26(28(32)29-24-13-6-5-7-14-24)30(18-22-11-9-15-25(17-22)33-3)27(31)20-34-19-23-12-8-10-21(2)16-23/h8-12,15-17,24,26H,4-7,13-14,18-20H2,1-3H3,(H,29,32)/t26-/m1/s1
InChIKeyNIMYNJKQBIMYRX-AREMUKBSSA-N
XLogP5.49
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.69
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-cyclohexyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 100588573
(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
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
(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 100588644
N-cyclopentyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132615277
(2S)-N-cyclohexyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 100593669
(2S)-2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100535841
(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)-N-cyclohexyl-2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide
CID 100608397

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanamide?
The IUPAC name of (2R)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanamide (CID 100593725) is (2R)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanamide.
What is the SMILES notation for (2R)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanamide?
The canonical SMILES for (2R)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanamide is CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CSCc1cccc(C)c1.
What is the InChIKey of (2R)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanamide?
The InChIKey is NIMYNJKQBIMYRX-AREMUKBSSA-N. The full InChI is InChI=1S/C28H38N2O3S/c1-4-26(28(32)29-24-13-6-5-7-14-24)30(18-22-11-9-15-25(17-22)33-3)27(31)20-34-19-23-12-8-10-21(2)16-23/h8-12,15-17,24,26H,4-7,13-14,18-20H2,1-3H3,(H,29,32)/t26-/m1/s1.
What are the key properties of (2R)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanamide?
(2R)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanamide has a molecular weight of 482.69 g/mol, XLogP of 5.49, 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-[(3-methoxyphenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanamide is sourced from PubChem (CID 100593725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).