(2R)-2-[3-benzylsulfanylpropanoyl-[(3-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide

C30H35BrN2O2S — CID 100669796

IUPAC(2R)-2-[3-benzylsulfanylpropanoyl-[(3-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CCSCc1ccccc1
InChIInChI=1S/C30H35BrN2O2S/c1-2-3-18-32-30(35)28(21-24-11-6-4-7-12-24)33(22-26-15-10-16-27(31)20-26)29(34)17-19-36-23-25-13-8-5-9-14-25/h4-16,20,28H,2-3,17-19,21-23H2,1H3,(H,32,35)/t28-/m1/s1
InChIKeyBETVBJWECWTUQC-MUUNZHRXSA-N
MW567.59 g/mol
LogP6.63
Rot. Bonds14

About (2R)-2-[3-benzylsulfanylpropanoyl-[(3-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide

(2R)-2-[3-benzylsulfanylpropanoyl-[(3-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide (PubChem CID 100669796) has the molecular formula C30H35BrN2O2S and a molecular weight of 567.59 g/mol. Its IUPAC name is (2R)-2-[3-benzylsulfanylpropanoyl-[(3-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[3-benzylsulfanylpropanoyl-[(3-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
PubChem CID100669796
Molecular FormulaC30H35BrN2O2S
Molecular Weight567.59 g/mol
Exact Mass566.16
IUPAC Name(2R)-2-[3-benzylsulfanylpropanoyl-[(3-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CCSCc1ccccc1
InChIInChI=1S/C30H35BrN2O2S/c1-2-3-18-32-30(35)28(21-24-11-6-4-7-12-24)33(22-26-15-10-16-27(31)20-26)29(34)17-19-36-23-25-13-8-5-9-14-25/h4-16,20,28H,2-3,17-19,21-23H2,1H3,(H,32,35)/t28-/m1/s1
InChIKeyBETVBJWECWTUQC-MUUNZHRXSA-N
XLogP6.63
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.59
LogP ≤ 56.63
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-benzylsulfanylacetyl)-[(3-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133232418
2-[(3-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-butyl-3-phenylpropanamide
CID 133232432
(2S)-2-[(3-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-butyl-3-phenylpropanamide
CID 100663557
2-[(3-bromophenyl)methyl-propanoylamino]-N-butyl-3-phenylpropanamide
CID 133206299
(2S)-2-[(3-bromophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100670186
(2R)-2-[(3-bromophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-butyl-3-phenylpropanamide
CID 100663406
(2S)-2-[3-benzylsulfanylpropanoyl-[(4-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100604448
(2R)-2-[3-benzylsulfanylpropanoyl-[(2-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100650154
2-[(3-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide
CID 133206254
(2R)-2-[(3-bromophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100663346
2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132638914
(2S)-2-[(3-bromophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100671718

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-benzylsulfanylpropanoyl-[(3-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[3-benzylsulfanylpropanoyl-[(3-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide (CID 100669796) is (2R)-2-[3-benzylsulfanylpropanoyl-[(3-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[3-benzylsulfanylpropanoyl-[(3-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[3-benzylsulfanylpropanoyl-[(3-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide is CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CCSCc1ccccc1.
What is the InChIKey of (2R)-2-[3-benzylsulfanylpropanoyl-[(3-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide?
The InChIKey is BETVBJWECWTUQC-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H35BrN2O2S/c1-2-3-18-32-30(35)28(21-24-11-6-4-7-12-24)33(22-26-15-10-16-27(31)20-26)29(34)17-19-36-23-25-13-8-5-9-14-25/h4-16,20,28H,2-3,17-19,21-23H2,1H3,(H,32,35)/t28-/m1/s1.
What are the key properties of (2R)-2-[3-benzylsulfanylpropanoyl-[(3-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide?
(2R)-2-[3-benzylsulfanylpropanoyl-[(3-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide has a molecular weight of 567.59 g/mol, XLogP of 6.63, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-benzylsulfanylpropanoyl-[(3-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide is sourced from PubChem (CID 100669796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).