(2R)-2-[benzyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

C32H38N2O2S — CID 100571629

IUPAC(2R)-2-[benzyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCc1ccccc1CSCC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1
InChIInChI=1S/C32H38N2O2S/c1-25-13-11-12-18-28(25)23-37-24-31(35)34(22-27-16-7-3-8-17-27)30(21-26-14-5-2-6-15-26)32(36)33-29-19-9-4-10-20-29/h2-3,5-8,11-18,29-30H,4,9-10,19-24H2,1H3,(H,33,36)/t30-/m1/s1
InChIKeyIIHUCTRFZWBHKA-SSEXGKCCSA-N
MW514.74 g/mol
LogP6.32
Rot. Bonds11

About (2R)-2-[benzyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

(2R)-2-[benzyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 100571629) has the molecular formula C32H38N2O2S and a molecular weight of 514.74 g/mol. Its IUPAC name is (2R)-2-[benzyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[benzyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID100571629
Molecular FormulaC32H38N2O2S
Molecular Weight514.74 g/mol
Exact Mass514.27
IUPAC Name(2R)-2-[benzyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCc1ccccc1CSCC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1
InChIInChI=1S/C32H38N2O2S/c1-25-13-11-12-18-28(25)23-37-24-31(35)34(22-27-16-7-3-8-17-27)30(21-26-14-5-2-6-15-26)32(36)33-29-19-9-4-10-20-29/h2-3,5-8,11-18,29-30H,4,9-10,19-24H2,1H3,(H,33,36)/t30-/m1/s1
InChIKeyIIHUCTRFZWBHKA-SSEXGKCCSA-N
XLogP6.32
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.74
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(4-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100600872
(2S)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100513963
(2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100509074
(2R)-2-[benzyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100571650
N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133253474
2-[benzyl-[2-(2-methylphenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133263659
N-cyclopentyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133247479
2-[benzyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132614137
(2S)-2-[(2-benzylsulfanylacetyl)-[(4-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100633275
(2S)-2-[(4-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100633822
2-[(4-bromophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253141
(2S)-N-cyclohexyl-2-[[2-(2-methylphenyl)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100590237

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[benzyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[benzyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 100571629) is (2R)-2-[benzyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[benzyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[benzyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is Cc1ccccc1CSCC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1.
What is the InChIKey of (2R)-2-[benzyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is IIHUCTRFZWBHKA-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H38N2O2S/c1-25-13-11-12-18-28(25)23-37-24-31(35)34(22-27-16-7-3-8-17-27)30(21-26-14-5-2-6-15-26)32(36)33-29-19-9-4-10-20-29/h2-3,5-8,11-18,29-30H,4,9-10,19-24H2,1H3,(H,33,36)/t30-/m1/s1.
What are the key properties of (2R)-2-[benzyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
(2R)-2-[benzyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 514.74 g/mol, XLogP of 6.32, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[benzyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 100571629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).