N-butyl-2-[(2-chlorophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]butanamide

C24H30Cl2N2O2S — CID 132725509

IUPACN-butyl-2-[(2-chlorophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(Cl)cc1
InChIInChI=1S/C24H30Cl2N2O2S/c1-3-5-14-27-24(30)22(4-2)28(15-19-8-6-7-9-21(19)26)23(29)17-31-16-18-10-12-20(25)13-11-18/h6-13,22H,3-5,14-17H2,1-2H3,(H,27,30)
InChIKeyLQQKKFGHMPVQSP-UHFFFAOYSA-N
MW481.49 g/mol
LogP5.95
Rot. Bonds12

About N-butyl-2-[(2-chlorophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]butanamide

N-butyl-2-[(2-chlorophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]butanamide (PubChem CID 132725509) has the molecular formula C24H30Cl2N2O2S and a molecular weight of 481.49 g/mol. Its IUPAC name is N-butyl-2-[(2-chlorophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]butanamide.

Molecular Properties

Compound NameN-butyl-2-[(2-chlorophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]butanamide
PubChem CID132725509
Molecular FormulaC24H30Cl2N2O2S
Molecular Weight481.49 g/mol
Exact Mass480.14
IUPAC NameN-butyl-2-[(2-chlorophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(Cl)cc1
InChIInChI=1S/C24H30Cl2N2O2S/c1-3-5-14-27-24(30)22(4-2)28(15-19-8-6-7-9-21(19)26)23(29)17-31-16-18-10-12-20(25)13-11-18/h6-13,22H,3-5,14-17H2,1-2H3,(H,27,30)
InChIKeyLQQKKFGHMPVQSP-UHFFFAOYSA-N
XLogP5.95
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.49
LogP ≤ 55.95
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-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 132720922
2-[(2-chlorophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132725421
N-butyl-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide
CID 132729873
N-butyl-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 132719901
(2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100564301
(2S)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100564312
(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 100688640
2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133258342
(2R)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100596686
(2R)-N-butyl-2-[(4-chlorophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100630890
(2S)-N-butyl-2-[(2-chlorophenyl)methyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100606743
(2S)-N-butyl-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100585741

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(2-chlorophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]butanamide?
The IUPAC name of N-butyl-2-[(2-chlorophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]butanamide (CID 132725509) is N-butyl-2-[(2-chlorophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]butanamide.
What is the SMILES notation for N-butyl-2-[(2-chlorophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]butanamide?
The canonical SMILES for N-butyl-2-[(2-chlorophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]butanamide is CCCCNC(=O)C(CC)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(Cl)cc1.
What is the InChIKey of N-butyl-2-[(2-chlorophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]butanamide?
The InChIKey is LQQKKFGHMPVQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Cl2N2O2S/c1-3-5-14-27-24(30)22(4-2)28(15-19-8-6-7-9-21(19)26)23(29)17-31-16-18-10-12-20(25)13-11-18/h6-13,22H,3-5,14-17H2,1-2H3,(H,27,30).
What are the key properties of N-butyl-2-[(2-chlorophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]butanamide?
N-butyl-2-[(2-chlorophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]butanamide has a molecular weight of 481.49 g/mol, XLogP of 5.95, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(2-chlorophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]butanamide is sourced from PubChem (CID 132725509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).