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

C29H31Cl2FN2O2S — CID 100662029

IUPAC(2S)-N-butyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C29H31Cl2FN2O2S/c1-2-3-15-33-29(36)27(17-21-7-5-4-6-8-21)34(18-22-9-12-24(32)13-10-22)28(35)20-37-19-23-11-14-25(30)26(31)16-23/h4-14,16,27H,2-3,15,17-20H2,1H3,(H,33,36)/t27-/m0/s1
InChIKeyJMOSNHMULDWWAW-MHZLTWQESA-N
MW561.55 g/mol
LogP6.92
Rot. Bonds13

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

(2S)-N-butyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 100662029) has the molecular formula C29H31Cl2FN2O2S and a molecular weight of 561.55 g/mol. Its IUPAC name is (2S)-N-butyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-butyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
PubChem CID100662029
Molecular FormulaC29H31Cl2FN2O2S
Molecular Weight561.55 g/mol
Exact Mass560.15
IUPAC Name(2S)-N-butyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C29H31Cl2FN2O2S/c1-2-3-15-33-29(36)27(17-21-7-5-4-6-8-21)34(18-22-9-12-24(32)13-10-22)28(35)20-37-19-23-11-14-25(30)26(31)16-23/h4-14,16,27H,2-3,15,17-20H2,1H3,(H,33,36)/t27-/m0/s1
InChIKeyJMOSNHMULDWWAW-MHZLTWQESA-N
XLogP6.92
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.55
LogP ≤ 56.92
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

(2R)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100695859
(2R)-2-[(2-benzylsulfanylacetyl)-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100689071
2-[benzyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133152656
N-butyl-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133207004
N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133207001
2-[benzyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132621382
(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
(2S)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100689402
(2S)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100688172
(2R)-N-butyl-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100689498
(2R)-N-butyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 100712861

Frequently Asked Questions

What is the IUPAC name of (2S)-N-butyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-butyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide (CID 100662029) is (2S)-N-butyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-butyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-butyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2S)-N-butyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is JMOSNHMULDWWAW-MHZLTWQESA-N. The full InChI is InChI=1S/C29H31Cl2FN2O2S/c1-2-3-15-33-29(36)27(17-21-7-5-4-6-8-21)34(18-22-9-12-24(32)13-10-22)28(35)20-37-19-23-11-14-25(30)26(31)16-23/h4-14,16,27H,2-3,15,17-20H2,1H3,(H,33,36)/t27-/m0/s1.
What are the key properties of (2S)-N-butyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide?
(2S)-N-butyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 561.55 g/mol, XLogP of 6.92, 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-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100662029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).