(2S)-2-[3-benzylsulfanylpropanoyl-[(4-bromophenyl)methyl]amino]-N-butylpropanamide

C24H31BrN2O2S — CID 100577435

IUPAC(2S)-2-[3-benzylsulfanylpropanoyl-[(4-bromophenyl)methyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCSCc1ccccc1
InChIInChI=1S/C24H31BrN2O2S/c1-3-4-15-26-24(29)19(2)27(17-20-10-12-22(25)13-11-20)23(28)14-16-30-18-21-8-6-5-7-9-21/h5-13,19H,3-4,14-18H2,1-2H3,(H,26,29)/t19-/m0/s1
InChIKeyTVXCASYBFIDDAZ-IBGZPJMESA-N
MW491.50 g/mol
LogP5.41
Rot. Bonds12

About (2S)-2-[3-benzylsulfanylpropanoyl-[(4-bromophenyl)methyl]amino]-N-butylpropanamide

(2S)-2-[3-benzylsulfanylpropanoyl-[(4-bromophenyl)methyl]amino]-N-butylpropanamide (PubChem CID 100577435) has the molecular formula C24H31BrN2O2S and a molecular weight of 491.50 g/mol. Its IUPAC name is (2S)-2-[3-benzylsulfanylpropanoyl-[(4-bromophenyl)methyl]amino]-N-butylpropanamide.

Molecular Properties

Compound Name(2S)-2-[3-benzylsulfanylpropanoyl-[(4-bromophenyl)methyl]amino]-N-butylpropanamide
PubChem CID100577435
Molecular FormulaC24H31BrN2O2S
Molecular Weight491.50 g/mol
Exact Mass490.13
IUPAC Name(2S)-2-[3-benzylsulfanylpropanoyl-[(4-bromophenyl)methyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCSCc1ccccc1
InChIInChI=1S/C24H31BrN2O2S/c1-3-4-15-26-24(29)19(2)27(17-20-10-12-22(25)13-11-20)23(28)14-16-30-18-21-8-6-5-7-9-21/h5-13,19H,3-4,14-18H2,1-2H3,(H,26,29)/t19-/m0/s1
InChIKeyTVXCASYBFIDDAZ-IBGZPJMESA-N
XLogP5.41
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.50
LogP ≤ 55.41
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-[(4-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-butylpropanamide
CID 133152094
2-[3-benzylsulfanylpropanoyl-[(2-chlorophenyl)methyl]amino]-N-butylpropanamide
CID 132716028
N-[(4-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxopropan-2-yl]butanamide
CID 100578798
2-[(2-benzylsulfanylacetyl)-[(4-bromophenyl)methyl]amino]-N-ethylpropanamide
CID 132612721
(2S)-2-[3-benzylsulfanylpropanoyl-[(4-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100604448
(2S)-2-[3-benzylsulfanylpropanoyl-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100527377
2-[3-benzylsulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]-N-ethylpropanamide
CID 132664634
(2R)-2-[3-benzylsulfanylpropanoyl-[(3-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100669796
2-[3-benzylsulfanylpropanoyl-[(2-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132664236
(2S)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-butylpropanamide
CID 100572611
2-[3-benzylsulfanylpropanoyl-[(4-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133259209
2-[(4-bromophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-ethylpropanamide
CID 132612736

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-benzylsulfanylpropanoyl-[(4-bromophenyl)methyl]amino]-N-butylpropanamide?
The IUPAC name of (2S)-2-[3-benzylsulfanylpropanoyl-[(4-bromophenyl)methyl]amino]-N-butylpropanamide (CID 100577435) is (2S)-2-[3-benzylsulfanylpropanoyl-[(4-bromophenyl)methyl]amino]-N-butylpropanamide.
What is the SMILES notation for (2S)-2-[3-benzylsulfanylpropanoyl-[(4-bromophenyl)methyl]amino]-N-butylpropanamide?
The canonical SMILES for (2S)-2-[3-benzylsulfanylpropanoyl-[(4-bromophenyl)methyl]amino]-N-butylpropanamide is CCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCSCc1ccccc1.
What is the InChIKey of (2S)-2-[3-benzylsulfanylpropanoyl-[(4-bromophenyl)methyl]amino]-N-butylpropanamide?
The InChIKey is TVXCASYBFIDDAZ-IBGZPJMESA-N. The full InChI is InChI=1S/C24H31BrN2O2S/c1-3-4-15-26-24(29)19(2)27(17-20-10-12-22(25)13-11-20)23(28)14-16-30-18-21-8-6-5-7-9-21/h5-13,19H,3-4,14-18H2,1-2H3,(H,26,29)/t19-/m0/s1.
What are the key properties of (2S)-2-[3-benzylsulfanylpropanoyl-[(4-bromophenyl)methyl]amino]-N-butylpropanamide?
(2S)-2-[3-benzylsulfanylpropanoyl-[(4-bromophenyl)methyl]amino]-N-butylpropanamide has a molecular weight of 491.50 g/mol, XLogP of 5.41, 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]-N-butylpropanamide is sourced from PubChem (CID 100577435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).