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

C31H32Cl4N2O2S — CID 100648682

IUPAC(2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
SMILESO=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(Cl)cc1Cl
InChIInChI=1S/C31H32Cl4N2O2S/c32-24-13-11-22(27(34)16-24)18-37(30(38)20-40-19-23-12-14-25(33)17-28(23)35)29(15-21-7-3-1-4-8-21)31(39)36-26-9-5-2-6-10-26/h1,3-4,7-8,11-14,16-17,26,29H,2,5-6,9-10,15,18-20H2,(H,36,39)/t29-/m0/s1
InChIKeyMMGISXOJFVJTEW-LJAQVGFWSA-N
MW638.49 g/mol
LogP8.62
Rot. Bonds11

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

(2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide (PubChem CID 100648682) has the molecular formula C31H32Cl4N2O2S and a molecular weight of 638.49 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
PubChem CID100648682
Molecular FormulaC31H32Cl4N2O2S
Molecular Weight638.49 g/mol
Exact Mass636.09
IUPAC Name(2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
SMILESO=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(Cl)cc1Cl
InChIInChI=1S/C31H32Cl4N2O2S/c32-24-13-11-22(27(34)16-24)18-37(30(38)20-40-19-23-12-14-25(33)17-28(23)35)29(15-21-7-3-1-4-8-21)31(39)36-26-9-5-2-6-10-26/h1,3-4,7-8,11-14,16-17,26,29H,2,5-6,9-10,15,18-20H2,(H,36,39)/t29-/m0/s1
InChIKeyMMGISXOJFVJTEW-LJAQVGFWSA-N
XLogP8.62
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.49
LogP ≤ 58.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133253474
N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133251224
2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253478
(2R)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100642170
(2R)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100528709
(2R)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100648728
(2R)-N-cyclohexyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100585560
(2S)-2-[(3-bromophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100631965
N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133250927
(2S)-2-[(4-bromophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100527900
N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133251184
2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133250941

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide (CID 100648682) is (2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide is O=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(Cl)cc1Cl.
What is the InChIKey of (2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide?
The InChIKey is MMGISXOJFVJTEW-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H32Cl4N2O2S/c32-24-13-11-22(27(34)16-24)18-37(30(38)20-40-19-23-12-14-25(33)17-28(23)35)29(15-21-7-3-1-4-8-21)31(39)36-26-9-5-2-6-10-26/h1,3-4,7-8,11-14,16-17,26,29H,2,5-6,9-10,15,18-20H2,(H,36,39)/t29-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide?
(2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide has a molecular weight of 638.49 g/mol, XLogP of 8.62, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100648682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).