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

C29H32Cl2N2O2S — CID 100606743

IUPAC(2S)-N-butyl-2-[(2-chlorophenyl)methyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1Cl
InChIInChI=1S/C29H32Cl2N2O2S/c1-2-3-17-32-29(35)27(18-22-11-5-4-6-12-22)33(19-23-13-7-9-15-25(23)30)28(34)21-36-20-24-14-8-10-16-26(24)31/h4-16,27H,2-3,17-21H2,1H3,(H,32,35)/t27-/m0/s1
InChIKeyUWINWAZJTOPHQD-MHZLTWQESA-N
MW543.56 g/mol
LogP6.78
Rot. Bonds13

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

(2S)-N-butyl-2-[(2-chlorophenyl)methyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide (PubChem CID 100606743) has the molecular formula C29H32Cl2N2O2S and a molecular weight of 543.56 g/mol. Its IUPAC name is (2S)-N-butyl-2-[(2-chlorophenyl)methyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-butyl-2-[(2-chlorophenyl)methyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
PubChem CID100606743
Molecular FormulaC29H32Cl2N2O2S
Molecular Weight543.56 g/mol
Exact Mass542.16
IUPAC Name(2S)-N-butyl-2-[(2-chlorophenyl)methyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1Cl
InChIInChI=1S/C29H32Cl2N2O2S/c1-2-3-17-32-29(35)27(18-22-11-5-4-6-12-22)33(19-23-13-7-9-15-25(23)30)28(34)21-36-20-24-14-8-10-16-26(24)31/h4-16,27H,2-3,17-21H2,1H3,(H,32,35)/t27-/m0/s1
InChIKeyUWINWAZJTOPHQD-MHZLTWQESA-N
XLogP6.78
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.56
LogP ≤ 56.78
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-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133207349
(2R)-2-[(4-bromophenyl)methyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100672107
2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133258342
2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132629243
2-[(2-benzylsulfanylacetyl)-[(2,6-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133207345
(2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100641235
N-butyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133232054
2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-butyl-3-phenylpropanamide
CID 133152402
2-[benzyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133152403
N-butyl-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133231767
(2R)-N-butyl-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100642901
(2S)-2-[(2-benzylsulfanylacetyl)-[(2-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100585637

Frequently Asked Questions

What is the IUPAC name of (2S)-N-butyl-2-[(2-chlorophenyl)methyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-butyl-2-[(2-chlorophenyl)methyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide (CID 100606743) is (2S)-N-butyl-2-[(2-chlorophenyl)methyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-butyl-2-[(2-chlorophenyl)methyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-butyl-2-[(2-chlorophenyl)methyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1Cl.
What is the InChIKey of (2S)-N-butyl-2-[(2-chlorophenyl)methyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide?
The InChIKey is UWINWAZJTOPHQD-MHZLTWQESA-N. The full InChI is InChI=1S/C29H32Cl2N2O2S/c1-2-3-17-32-29(35)27(18-22-11-5-4-6-12-22)33(19-23-13-7-9-15-25(23)30)28(34)21-36-20-24-14-8-10-16-26(24)31/h4-16,27H,2-3,17-21H2,1H3,(H,32,35)/t27-/m0/s1.
What are the key properties of (2S)-N-butyl-2-[(2-chlorophenyl)methyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide?
(2S)-N-butyl-2-[(2-chlorophenyl)methyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide has a molecular weight of 543.56 g/mol, XLogP of 6.78, 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-[(2-chlorophenyl)methyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100606743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).