(3S,4S)-5-benzylsulfanyl-3-[[(2S)-2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-hydroxypentanoic acid

C26H33BrN2O6S — CID 137347926

IUPAC(3S,4S)-5-benzylsulfanyl-3-[[(2S)-2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-hydroxypentanoic acid
SMILESCOc1ccc(Br)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)[C@H](O)CSCc1ccccc1)C(C)C
InChIInChI=1S/C26H33BrN2O6S/c1-16(2)25(29-23(31)12-18-11-19(27)9-10-22(18)35-3)26(34)28-20(13-24(32)33)21(30)15-36-14-17-7-5-4-6-8-17/h4-11,16,20-21,25,30H,12-15H2,1-3H3,(H,28,34)(H,29,31)(H,32,33)/t20-,21+,25-/m0/s1
InChIKeyIQHLJYZLDAEITK-BKSPAHHJSA-N
MW581.53 g/mol
LogP3.39
Rot. Bonds14

About (3S,4S)-5-benzylsulfanyl-3-[[(2S)-2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-hydroxypentanoic acid

(3S,4S)-5-benzylsulfanyl-3-[[(2S)-2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-hydroxypentanoic acid (PubChem CID 137347926) has the molecular formula C26H33BrN2O6S and a molecular weight of 581.53 g/mol. Its IUPAC name is (3S,4S)-5-benzylsulfanyl-3-[[(2S)-2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-hydroxypentanoic acid.

Molecular Properties

Compound Name(3S,4S)-5-benzylsulfanyl-3-[[(2S)-2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-hydroxypentanoic acid
PubChem CID137347926
Molecular FormulaC26H33BrN2O6S
Molecular Weight581.53 g/mol
Exact Mass580.12
IUPAC Name(3S,4S)-5-benzylsulfanyl-3-[[(2S)-2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-hydroxypentanoic acid
SMILESCOc1ccc(Br)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)[C@H](O)CSCc1ccccc1)C(C)C
InChIInChI=1S/C26H33BrN2O6S/c1-16(2)25(29-23(31)12-18-11-19(27)9-10-22(18)35-3)26(34)28-20(13-24(32)33)21(30)15-36-14-17-7-5-4-6-8-17/h4-11,16,20-21,25,30H,12-15H2,1-3H3,(H,28,34)(H,29,31)(H,32,33)/t20-,21+,25-/m0/s1
InChIKeyIQHLJYZLDAEITK-BKSPAHHJSA-N
XLogP3.39
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.53
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3S,4S)-5-benzylsulfanyl-3-[[(2S)-2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-hydroxypentanoic acid with MolForge

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Related Compounds

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3-[[2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-benzylsulfanyl-4-oxopentanoic acid
CID 20651004
5-benzylsulfanyl-3-[[2-[[2-(5-cyano-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 20651126
(3S)-3-[[(2S)-2-[[2-[5-(1-benzothiophen-2-yl)-2-methoxyphenyl]acetyl]amino]-3-methylbutanoyl]amino]-5-benzylsulfanyl-4-oxopentanoic acid
CID 10394275
5-benzylsulfanyl-3-[[(2S)-2-[[2-[5-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-methoxyphenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
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5-benzylsulfanyl-3-[[2-[[2-[2-methoxy-5-(3-methyl-1,2-oxazol-5-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 20651102
(3S)-5-benzylsulfanyl-3-[[(2S)-2-[[2-[2-methoxy-5-(3-methyl-1,2-oxazol-5-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 59954195
(2R)-2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]propanoic acid
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5-benzylsulfanyl-3-[[(2S)-2-[[2-[2-methoxy-5-(tetrazol-1-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
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(4S,5S)-4-hydroxy-5-[[(2S)-2-[[2-[2-methoxy-5-(trifluoromethoxy)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-6-phenylhexanoic acid
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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-5-benzylsulfanyl-3-[[(2S)-2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-hydroxypentanoic acid?
The IUPAC name of (3S,4S)-5-benzylsulfanyl-3-[[(2S)-2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-hydroxypentanoic acid (CID 137347926) is (3S,4S)-5-benzylsulfanyl-3-[[(2S)-2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-hydroxypentanoic acid.
What is the SMILES notation for (3S,4S)-5-benzylsulfanyl-3-[[(2S)-2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-hydroxypentanoic acid?
The canonical SMILES for (3S,4S)-5-benzylsulfanyl-3-[[(2S)-2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-hydroxypentanoic acid is COc1ccc(Br)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)[C@H](O)CSCc1ccccc1)C(C)C.
What is the InChIKey of (3S,4S)-5-benzylsulfanyl-3-[[(2S)-2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-hydroxypentanoic acid?
The InChIKey is IQHLJYZLDAEITK-BKSPAHHJSA-N. The full InChI is InChI=1S/C26H33BrN2O6S/c1-16(2)25(29-23(31)12-18-11-19(27)9-10-22(18)35-3)26(34)28-20(13-24(32)33)21(30)15-36-14-17-7-5-4-6-8-17/h4-11,16,20-21,25,30H,12-15H2,1-3H3,(H,28,34)(H,29,31)(H,32,33)/t20-,21+,25-/m0/s1.
What are the key properties of (3S,4S)-5-benzylsulfanyl-3-[[(2S)-2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-hydroxypentanoic acid?
(3S,4S)-5-benzylsulfanyl-3-[[(2S)-2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-hydroxypentanoic acid has a molecular weight of 581.53 g/mol, XLogP of 3.39, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-5-benzylsulfanyl-3-[[(2S)-2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-hydroxypentanoic acid is sourced from PubChem (CID 137347926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).