2-[(2,6-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide

C28H29Cl2N3O4S — CID 133256227

IUPAC2-[(2,6-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H29Cl2N3O4S/c1-2-15-31-28(35)26(16-20-7-4-3-5-8-20)32(17-23-24(29)9-6-10-25(23)30)27(34)19-38-18-21-11-13-22(14-12-21)33(36)37/h3-14,26H,2,15-19H2,1H3,(H,31,35)
InChIKeyMUUSSHKSGBFDIR-UHFFFAOYSA-N
MW574.53 g/mol
LogP6.30
Rot. Bonds13

About 2-[(2,6-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide

2-[(2,6-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide (PubChem CID 133256227) has the molecular formula C28H29Cl2N3O4S and a molecular weight of 574.53 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide.

Molecular Properties

Compound Name2-[(2,6-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide
PubChem CID133256227
Molecular FormulaC28H29Cl2N3O4S
Molecular Weight574.53 g/mol
Exact Mass573.13
IUPAC Name2-[(2,6-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H29Cl2N3O4S/c1-2-15-31-28(35)26(16-20-7-4-3-5-8-20)32(17-23-24(29)9-6-10-25(23)30)27(34)19-38-18-21-11-13-22(14-12-21)33(36)37/h3-14,26H,2,15-19H2,1H3,(H,31,35)
InChIKeyMUUSSHKSGBFDIR-UHFFFAOYSA-N
XLogP6.30
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.53
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-benzylsulfanylacetyl)-[(2,6-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133207345
N-butyl-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133207351
(2S)-2-[benzyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100737151
N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133206666
2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132625760
2-[(4-bromophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133206325
2-[(2,6-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-ethylpropanamide
CID 132677604
N-butyl-2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133207349
(2R)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100596686
2-[(3,4-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
CID 132681913
2-[(3-chlorophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132623510
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133151078

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide?
The IUPAC name of 2-[(2,6-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide (CID 133256227) is 2-[(2,6-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide.
What is the SMILES notation for 2-[(2,6-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide?
The canonical SMILES for 2-[(2,6-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide is CCCNC(=O)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[(2,6-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide?
The InChIKey is MUUSSHKSGBFDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2N3O4S/c1-2-15-31-28(35)26(16-20-7-4-3-5-8-20)32(17-23-24(29)9-6-10-25(23)30)27(34)19-38-18-21-11-13-22(14-12-21)33(36)37/h3-14,26H,2,15-19H2,1H3,(H,31,35).
What are the key properties of 2-[(2,6-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide?
2-[(2,6-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide has a molecular weight of 574.53 g/mol, XLogP of 6.30, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide is sourced from PubChem (CID 133256227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).