2-[3-benzylsulfanylpropanoyl-[(4-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide

C30H35BrN2O2S — CID 133259209

IUPAC2-[3-benzylsulfanylpropanoyl-[(4-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CCSCc1ccccc1
InChIInChI=1S/C30H35BrN2O2S/c1-3-23(2)32-30(35)28(20-24-10-6-4-7-11-24)33(21-25-14-16-27(31)17-15-25)29(34)18-19-36-22-26-12-8-5-9-13-26/h4-17,23,28H,3,18-22H2,1-2H3,(H,32,35)
InChIKeyKENMWRDWZCDHPC-UHFFFAOYSA-N
MW567.59 g/mol
LogP6.63
Rot. Bonds13

About 2-[3-benzylsulfanylpropanoyl-[(4-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide

2-[3-benzylsulfanylpropanoyl-[(4-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide (PubChem CID 133259209) has the molecular formula C30H35BrN2O2S and a molecular weight of 567.59 g/mol. Its IUPAC name is 2-[3-benzylsulfanylpropanoyl-[(4-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[3-benzylsulfanylpropanoyl-[(4-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
PubChem CID133259209
Molecular FormulaC30H35BrN2O2S
Molecular Weight567.59 g/mol
Exact Mass566.16
IUPAC Name2-[3-benzylsulfanylpropanoyl-[(4-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CCSCc1ccccc1
InChIInChI=1S/C30H35BrN2O2S/c1-3-23(2)32-30(35)28(20-24-10-6-4-7-11-24)33(21-25-14-16-27(31)17-15-25)29(34)18-19-36-22-26-12-8-5-9-13-26/h4-17,23,28H,3,18-22H2,1-2H3,(H,32,35)
InChIKeyKENMWRDWZCDHPC-UHFFFAOYSA-N
XLogP6.63
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
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

(2S)-2-[3-benzylsulfanylpropanoyl-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100527377
2-[(4-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133228778
(2R)-2-[benzyl(3-benzylsulfanylpropanoyl)amino]-N-[(2R)-butan-2-yl]butanamide
CID 100650111
2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133228443
2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-butan-2-yl-3-phenylpropanamide
CID 133226746
2-[3-benzylsulfanylpropanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133260230
(2R)-2-[(4-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100523812
(2R)-2-[benzyl(3-benzylsulfanylpropanoyl)amino]-N-methyl-3-phenylpropanamide
CID 100663164
2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133259252
2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133259285
N-[(4-bromophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 133257933
2-[(4-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133259227

Frequently Asked Questions

What is the IUPAC name of 2-[3-benzylsulfanylpropanoyl-[(4-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide?
The IUPAC name of 2-[3-benzylsulfanylpropanoyl-[(4-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide (CID 133259209) is 2-[3-benzylsulfanylpropanoyl-[(4-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide.
What is the SMILES notation for 2-[3-benzylsulfanylpropanoyl-[(4-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide?
The canonical SMILES for 2-[3-benzylsulfanylpropanoyl-[(4-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CCSCc1ccccc1.
What is the InChIKey of 2-[3-benzylsulfanylpropanoyl-[(4-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide?
The InChIKey is KENMWRDWZCDHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35BrN2O2S/c1-3-23(2)32-30(35)28(20-24-10-6-4-7-11-24)33(21-25-14-16-27(31)17-15-25)29(34)18-19-36-22-26-12-8-5-9-13-26/h4-17,23,28H,3,18-22H2,1-2H3,(H,32,35).
What are the key properties of 2-[3-benzylsulfanylpropanoyl-[(4-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide?
2-[3-benzylsulfanylpropanoyl-[(4-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide has a molecular weight of 567.59 g/mol, XLogP of 6.63, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-benzylsulfanylpropanoyl-[(4-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide is sourced from PubChem (CID 133259209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).