5-[(3-bromophenyl)methylsulfanyl]-3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid

C27H33BrN2O7S — CID 59954180

IUPAC5-[(3-bromophenyl)methylsulfanyl]-3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
SMILESCOc1ccc(OC)c(CC(=O)N[C@H](C(=O)NC(CC(=O)O)C(=O)CSCc2cccc(Br)c2)C(C)C)c1
InChIInChI=1S/C27H33BrN2O7S/c1-16(2)26(30-24(32)12-18-11-20(36-3)8-9-23(18)37-4)27(35)29-21(13-25(33)34)22(31)15-38-14-17-6-5-7-19(28)10-17/h5-11,16,21,26H,12-15H2,1-4H3,(H,29,35)(H,30,32)(H,33,34)/t21?,26-/m0/s1
InChIKeyWDKGLWWDJVKVII-UQTORGHUSA-N
MW609.54 g/mol
LogP3.61
Rot. Bonds15

About 5-[(3-bromophenyl)methylsulfanyl]-3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid

5-[(3-bromophenyl)methylsulfanyl]-3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid (PubChem CID 59954180) has the molecular formula C27H33BrN2O7S and a molecular weight of 609.54 g/mol. Its IUPAC name is 5-[(3-bromophenyl)methylsulfanyl]-3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid.

Molecular Properties

Compound Name5-[(3-bromophenyl)methylsulfanyl]-3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
PubChem CID59954180
Molecular FormulaC27H33BrN2O7S
Molecular Weight609.54 g/mol
Exact Mass608.12
IUPAC Name5-[(3-bromophenyl)methylsulfanyl]-3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
SMILESCOc1ccc(OC)c(CC(=O)N[C@H](C(=O)NC(CC(=O)O)C(=O)CSCc2cccc(Br)c2)C(C)C)c1
InChIInChI=1S/C27H33BrN2O7S/c1-16(2)26(30-24(32)12-18-11-20(36-3)8-9-23(18)37-4)27(35)29-21(13-25(33)34)22(31)15-38-14-17-6-5-7-19(28)10-17/h5-11,16,21,26H,12-15H2,1-4H3,(H,29,35)(H,30,32)(H,33,34)/t21?,26-/m0/s1
InChIKeyWDKGLWWDJVKVII-UQTORGHUSA-N
XLogP3.61
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.54
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-benzylsulfanyl-3-[[2-[[2-(5-fluoro-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 20651128
3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-[(2-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid
CID 59954194
5-benzylsulfanyl-3-[[2-[[2-(5-hydroxy-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 20651129
(3S)-3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(2-methylpropylsulfanyl)-4-oxopentanoic acid
CID 10074552
3-[[2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-benzylsulfanyl-4-oxopentanoic acid
CID 20651004
3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3-methylbutylsulfanyl)-4-oxopentanoic acid
CID 59954279
3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(2-methylbutylsulfanyl)-4-oxopentanoic acid
CID 59954245
5-benzylsulfanyl-3-[[2-[[2-(5-cyano-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 20651126
5-benzylsulfanyl-3-[[(2S)-2-[[2-[5-(cyclohexa-1,3-dien-1-ylmethoxy)-2-methoxyphenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 59954159
(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-[2-methoxy-5-(tetrazol-1-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 59954112
(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

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromophenyl)methylsulfanyl]-3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid?
The IUPAC name of 5-[(3-bromophenyl)methylsulfanyl]-3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid (CID 59954180) is 5-[(3-bromophenyl)methylsulfanyl]-3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid.
What is the SMILES notation for 5-[(3-bromophenyl)methylsulfanyl]-3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid?
The canonical SMILES for 5-[(3-bromophenyl)methylsulfanyl]-3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid is COc1ccc(OC)c(CC(=O)N[C@H](C(=O)NC(CC(=O)O)C(=O)CSCc2cccc(Br)c2)C(C)C)c1.
What is the InChIKey of 5-[(3-bromophenyl)methylsulfanyl]-3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid?
The InChIKey is WDKGLWWDJVKVII-UQTORGHUSA-N. The full InChI is InChI=1S/C27H33BrN2O7S/c1-16(2)26(30-24(32)12-18-11-20(36-3)8-9-23(18)37-4)27(35)29-21(13-25(33)34)22(31)15-38-14-17-6-5-7-19(28)10-17/h5-11,16,21,26H,12-15H2,1-4H3,(H,29,35)(H,30,32)(H,33,34)/t21?,26-/m0/s1.
What are the key properties of 5-[(3-bromophenyl)methylsulfanyl]-3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid?
5-[(3-bromophenyl)methylsulfanyl]-3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid has a molecular weight of 609.54 g/mol, XLogP of 3.61, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromophenyl)methylsulfanyl]-3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid is sourced from PubChem (CID 59954180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).