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

C29H31Cl2N3O4S — CID 133206666

IUPACN-butyl-2-[(2,4-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C29H31Cl2N3O4S/c1-2-3-15-32-29(36)27(16-21-7-5-4-6-8-21)33(18-23-11-12-24(30)17-26(23)31)28(35)20-39-19-22-9-13-25(14-10-22)34(37)38/h4-14,17,27H,2-3,15-16,18-20H2,1H3,(H,32,36)
InChIKeyLZHYXACCIHYEMV-UHFFFAOYSA-N
MW588.56 g/mol
LogP6.69
Rot. Bonds14

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

N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide (PubChem CID 133206666) has the molecular formula C29H31Cl2N3O4S and a molecular weight of 588.56 g/mol. Its IUPAC name is N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-butyl-2-[(2,4-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
PubChem CID133206666
Molecular FormulaC29H31Cl2N3O4S
Molecular Weight588.56 g/mol
Exact Mass587.14
IUPAC NameN-butyl-2-[(2,4-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C29H31Cl2N3O4S/c1-2-3-15-32-29(36)27(16-21-7-5-4-6-8-21)33(18-23-11-12-24(30)17-26(23)31)28(35)20-39-19-22-9-13-25(14-10-22)34(37)38/h4-14,17,27H,2-3,15-16,18-20H2,1H3,(H,32,36)
InChIKeyLZHYXACCIHYEMV-UHFFFAOYSA-N
XLogP6.69
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.56
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(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)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100641235
2-[(2,4-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide
CID 132679768
2-[(4-bromophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133206325
N-butyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133232054
(2R)-N-butyl-2-[(4-chlorophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100630890
2-[(2,4-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132628453
2-[(2,6-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide
CID 133256227
2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133206715
2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132629243
(2S)-N-butyl-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100585741
N-butyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133153384

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide?
The IUPAC name of N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide (CID 133206666) is N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide?
The InChIKey is LZHYXACCIHYEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Cl2N3O4S/c1-2-3-15-32-29(36)27(16-21-7-5-4-6-8-21)33(18-23-11-12-24(30)17-26(23)31)28(35)20-39-19-22-9-13-25(14-10-22)34(37)38/h4-14,17,27H,2-3,15-16,18-20H2,1H3,(H,32,36).
What are the key properties of N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide?
N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide has a molecular weight of 588.56 g/mol, XLogP of 6.69, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133206666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).