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

C29H31Cl3N2O2S — CID 100641235

IUPAC(2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Cl)cc1Cl
InChIInChI=1S/C29H31Cl3N2O2S/c1-2-3-15-33-29(36)27(16-21-7-5-4-6-8-21)34(18-22-9-12-24(30)13-10-22)28(35)20-37-19-23-11-14-25(31)17-26(23)32/h4-14,17,27H,2-3,15-16,18-20H2,1H3,(H,33,36)/t27-/m0/s1
InChIKeyGBZRZSBORDFMGO-MHZLTWQESA-N
MW578.01 g/mol
LogP7.44
Rot. Bonds13

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

(2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide (PubChem CID 100641235) has the molecular formula C29H31Cl3N2O2S and a molecular weight of 578.01 g/mol. Its IUPAC name is (2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
PubChem CID100641235
Molecular FormulaC29H31Cl3N2O2S
Molecular Weight578.01 g/mol
Exact Mass576.12
IUPAC Name(2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Cl)cc1Cl
InChIInChI=1S/C29H31Cl3N2O2S/c1-2-3-15-33-29(36)27(16-21-7-5-4-6-8-21)34(18-22-9-12-24(30)13-10-22)28(35)20-37-19-23-11-14-25(31)17-26(23)32/h4-14,17,27H,2-3,15-16,18-20H2,1H3,(H,33,36)/t27-/m0/s1
InChIKeyGBZRZSBORDFMGO-MHZLTWQESA-N
XLogP7.44
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.01
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133232054
N-butyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133153384
(2R)-N-butyl-2-[(4-chlorophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100630890
(2S)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100688172
(2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenylpropanamide
CID 100641799
(2R)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenylpropanamide
CID 100641788
N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenylpropanamide
CID 133231734
2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132629243
(2R)-2-[benzyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100664703
(2S)-N-butyl-2-[(2-chlorophenyl)methyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100606743
2-[benzyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133152720
(2R)-2-[(4-bromophenyl)methyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100672107

Frequently Asked Questions

What is the IUPAC name of (2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide (CID 100641235) is (2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Cl)cc1Cl.
What is the InChIKey of (2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide?
The InChIKey is GBZRZSBORDFMGO-MHZLTWQESA-N. The full InChI is InChI=1S/C29H31Cl3N2O2S/c1-2-3-15-33-29(36)27(16-21-7-5-4-6-8-21)34(18-22-9-12-24(30)13-10-22)28(35)20-37-19-23-11-14-25(31)17-26(23)32/h4-14,17,27H,2-3,15-16,18-20H2,1H3,(H,33,36)/t27-/m0/s1.
What are the key properties of (2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide?
(2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide has a molecular weight of 578.01 g/mol, XLogP of 7.44, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100641235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).