(2S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]butanamide

C28H38N2O3S — CID 100594402

IUPAC(2S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]butanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccccc1C
InChIInChI=1S/C28H38N2O3S/c1-4-26(28(32)29-24-12-6-5-7-13-24)30(18-22-14-16-25(33-3)17-15-22)27(31)20-34-19-23-11-9-8-10-21(23)2/h8-11,14-17,24,26H,4-7,12-13,18-20H2,1-3H3,(H,29,32)/t26-/m0/s1
InChIKeyOHFIAPDZRLZZNP-SANMLTNESA-N
MW482.69 g/mol
LogP5.49
Rot. Bonds11

About (2S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]butanamide

(2S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]butanamide (PubChem CID 100594402) has the molecular formula C28H38N2O3S and a molecular weight of 482.69 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]butanamide
PubChem CID100594402
Molecular FormulaC28H38N2O3S
Molecular Weight482.69 g/mol
Exact Mass482.26
IUPAC Name(2S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]butanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccccc1C
InChIInChI=1S/C28H38N2O3S/c1-4-26(28(32)29-24-12-6-5-7-13-24)30(18-22-14-16-25(33-3)17-15-22)27(31)20-34-19-23-11-9-8-10-21(23)2/h8-11,14-17,24,26H,4-7,12-13,18-20H2,1-3H3,(H,29,32)/t26-/m0/s1
InChIKeyOHFIAPDZRLZZNP-SANMLTNESA-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

N-cyclopentyl-2-[(4-methoxyphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanamide
CID 132615289
N-cyclopentyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132622574
(2R)-2-[benzyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100571629
2-[(2-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclopentylbutanamide
CID 132615871
(2S)-N-cyclohexyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100548638
2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132617889
N-cyclohexyl-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide
CID 132617112
(2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 100568776
(2R)-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 100734474
2-[(2-benzylsulfanylacetyl)-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132613407
N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]butanamide
CID 132622581
(2R)-2-[(4-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100600872

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]butanamide?
The IUPAC name of (2S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]butanamide (CID 100594402) is (2S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]butanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]butanamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]butanamide is CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccccc1C.
What is the InChIKey of (2S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]butanamide?
The InChIKey is OHFIAPDZRLZZNP-SANMLTNESA-N. The full InChI is InChI=1S/C28H38N2O3S/c1-4-26(28(32)29-24-12-6-5-7-13-24)30(18-22-14-16-25(33-3)17-15-22)27(31)20-34-19-23-11-9-8-10-21(23)2/h8-11,14-17,24,26H,4-7,12-13,18-20H2,1-3H3,(H,29,32)/t26-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]butanamide?
(2S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-[(2-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 (2S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]butanamide is sourced from PubChem (CID 100594402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).