(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide

C32H36Cl2N2O3S — CID 100650006

IUPAC(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
SMILESCOc1ccc(CSCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C32H36Cl2N2O3S/c1-39-27-15-12-24(13-16-27)21-40-22-31(37)36(20-25-14-17-28(33)29(34)18-25)30(19-23-8-4-2-5-9-23)32(38)35-26-10-6-3-7-11-26/h2,4-5,8-9,12-18,26,30H,3,6-7,10-11,19-22H2,1H3,(H,35,38)/t30-/m1/s1
InChIKeyRAMPQSZXWQLEBQ-SSEXGKCCSA-N
MW599.62 g/mol
LogP7.32
Rot. Bonds12

About (2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide

(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide (PubChem CID 100650006) has the molecular formula C32H36Cl2N2O3S and a molecular weight of 599.62 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
PubChem CID100650006
Molecular FormulaC32H36Cl2N2O3S
Molecular Weight599.62 g/mol
Exact Mass598.18
IUPAC Name(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
SMILESCOc1ccc(CSCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C32H36Cl2N2O3S/c1-39-27-15-12-24(13-16-27)21-40-22-31(37)36(20-25-14-17-28(33)29(34)18-25)30(19-23-8-4-2-5-9-23)32(38)35-26-10-6-3-7-11-26/h2,4-5,8-9,12-18,26,30H,3,6-7,10-11,19-22H2,1H3,(H,35,38)/t30-/m1/s1
InChIKeyRAMPQSZXWQLEBQ-SSEXGKCCSA-N
XLogP7.32
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.62
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100649994
2-[(4-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177573
(2S)-2-[(2-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100590688
N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]butanamide
CID 132622581
2-[(3,4-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133150742
(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100649561
(2S)-2-[(4-chlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100605718
2-[(4-chlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248488
N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133254105
(2R)-N-cyclopentyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100518130
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133212588
(2S)-N-cyclohexyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 100516189

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide?
The IUPAC name of (2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide (CID 100650006) is (2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide is COc1ccc(CSCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1.
What is the InChIKey of (2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide?
The InChIKey is RAMPQSZXWQLEBQ-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H36Cl2N2O3S/c1-39-27-15-12-24(13-16-27)21-40-22-31(37)36(20-25-14-17-28(33)29(34)18-25)30(19-23-8-4-2-5-9-23)32(38)35-26-10-6-3-7-11-26/h2,4-5,8-9,12-18,26,30H,3,6-7,10-11,19-22H2,1H3,(H,35,38)/t30-/m1/s1.
What are the key properties of (2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide?
(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide has a molecular weight of 599.62 g/mol, XLogP of 7.32, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100650006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).