(2S)-N-butyl-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide

C30H34Cl2N2O2S — CID 100599010

IUPAC(2S)-N-butyl-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CSCc1c(Cl)cccc1Cl
InChIInChI=1S/C30H34Cl2N2O2S/c1-3-4-17-33-30(36)28(18-23-9-6-5-7-10-23)34(19-24-15-13-22(2)14-16-24)29(35)21-37-20-25-26(31)11-8-12-27(25)32/h5-16,28H,3-4,17-21H2,1-2H3,(H,33,36)/t28-/m0/s1
InChIKeyQARUJYMZZFQJTE-NDEPHWFRSA-N
MW557.59 g/mol
LogP7.09
Rot. Bonds13

About (2S)-N-butyl-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide

(2S)-N-butyl-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 100599010) has the molecular formula C30H34Cl2N2O2S and a molecular weight of 557.59 g/mol. Its IUPAC name is (2S)-N-butyl-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-butyl-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
PubChem CID100599010
Molecular FormulaC30H34Cl2N2O2S
Molecular Weight557.59 g/mol
Exact Mass556.17
IUPAC Name(2S)-N-butyl-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CSCc1c(Cl)cccc1Cl
InChIInChI=1S/C30H34Cl2N2O2S/c1-3-4-17-33-30(36)28(18-23-9-6-5-7-10-23)34(19-24-15-13-22(2)14-16-24)29(35)21-37-20-25-26(31)11-8-12-27(25)32/h5-16,28H,3-4,17-21H2,1-2H3,(H,33,36)/t28-/m0/s1
InChIKeyQARUJYMZZFQJTE-NDEPHWFRSA-N
XLogP7.09
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.59
LogP ≤ 57.09
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

2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132625760
(2S)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100689402
N-butyl-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 132946108
2-[(2-benzylsulfanylacetyl)-[(2,6-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133207345
N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133207001
(2S)-N-butyl-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100653355
(2R)-N-butyl-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100653343
(2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100705797
N-butyl-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133207351
N-butyl-2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133207349
(2R)-N-butyl-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100591997
(2R)-N-butyl-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100689498

Frequently Asked Questions

What is the IUPAC name of (2S)-N-butyl-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-butyl-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide (CID 100599010) is (2S)-N-butyl-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-butyl-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-butyl-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CSCc1c(Cl)cccc1Cl.
What is the InChIKey of (2S)-N-butyl-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is QARUJYMZZFQJTE-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H34Cl2N2O2S/c1-3-4-17-33-30(36)28(18-23-9-6-5-7-10-23)34(19-24-15-13-22(2)14-16-24)29(35)21-37-20-25-26(31)11-8-12-27(25)32/h5-16,28H,3-4,17-21H2,1-2H3,(H,33,36)/t28-/m0/s1.
What are the key properties of (2S)-N-butyl-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?
(2S)-N-butyl-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 557.59 g/mol, XLogP of 7.09, 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-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100599010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).