(2S)-2-[3-benzylsulfanylpropanoyl-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C29H33BrN2O2S — CID 100527377

IUPAC(2S)-2-[3-benzylsulfanylpropanoyl-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CCSCc1ccccc1
InChIInChI=1S/C29H33BrN2O2S/c1-22(2)31-29(34)27(19-23-9-5-3-6-10-23)32(20-24-13-15-26(30)16-14-24)28(33)17-18-35-21-25-11-7-4-8-12-25/h3-16,22,27H,17-21H2,1-2H3,(H,31,34)/t27-/m0/s1
InChIKeyUOMJHCCFLIGZGF-MHZLTWQESA-N
MW553.57 g/mol
LogP6.24
Rot. Bonds12

About (2S)-2-[3-benzylsulfanylpropanoyl-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

(2S)-2-[3-benzylsulfanylpropanoyl-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 100527377) has the molecular formula C29H33BrN2O2S and a molecular weight of 553.57 g/mol. Its IUPAC name is (2S)-2-[3-benzylsulfanylpropanoyl-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[3-benzylsulfanylpropanoyl-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
PubChem CID100527377
Molecular FormulaC29H33BrN2O2S
Molecular Weight553.57 g/mol
Exact Mass552.14
IUPAC Name(2S)-2-[3-benzylsulfanylpropanoyl-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CCSCc1ccccc1
InChIInChI=1S/C29H33BrN2O2S/c1-22(2)31-29(34)27(19-23-9-5-3-6-10-23)32(20-24-13-15-26(30)16-14-24)28(33)17-18-35-21-25-11-7-4-8-12-25/h3-16,22,27H,17-21H2,1-2H3,(H,31,34)/t27-/m0/s1
InChIKeyUOMJHCCFLIGZGF-MHZLTWQESA-N
XLogP6.24
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.57
LogP ≤ 56.24
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-[3-benzylsulfanylpropanoyl-[(4-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133259209
(2R)-2-[(4-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100523812
N-[(4-bromophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 133257933
2-[(4-bromophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257878
2-[(4-bromophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257622
2-[3-benzylsulfanylpropanoyl-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133196041
2-[(4-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133228778
(2S)-2-[(4-bromophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100523701
(2R)-2-[benzyl(3-benzylsulfanylpropanoyl)amino]-N-methyl-3-phenylpropanamide
CID 100663164
(2R)-2-[(4-bromophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100528390
2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133262359
(2R)-2-[(4-bromophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100528777

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-benzylsulfanylpropanoyl-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The IUPAC name of (2S)-2-[3-benzylsulfanylpropanoyl-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 100527377) is (2S)-2-[3-benzylsulfanylpropanoyl-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[3-benzylsulfanylpropanoyl-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The canonical SMILES for (2S)-2-[3-benzylsulfanylpropanoyl-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CCSCc1ccccc1.
What is the InChIKey of (2S)-2-[3-benzylsulfanylpropanoyl-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The InChIKey is UOMJHCCFLIGZGF-MHZLTWQESA-N. The full InChI is InChI=1S/C29H33BrN2O2S/c1-22(2)31-29(34)27(19-23-9-5-3-6-10-23)32(20-24-13-15-26(30)16-14-24)28(33)17-18-35-21-25-11-7-4-8-12-25/h3-16,22,27H,17-21H2,1-2H3,(H,31,34)/t27-/m0/s1.
What are the key properties of (2S)-2-[3-benzylsulfanylpropanoyl-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
(2S)-2-[3-benzylsulfanylpropanoyl-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 553.57 g/mol, XLogP of 6.24, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-benzylsulfanylpropanoyl-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 100527377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).