5-[(4-fluorophenyl)methylsulfanyl]-3-[[2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylpentanoyl]amino]-4-oxopentanoic acid

C30H35FN4O7S — CID 20651065

IUPAC5-[(4-fluorophenyl)methylsulfanyl]-3-[[2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylpentanoyl]amino]-4-oxopentanoic acid
SMILESCCC(C)C(NC(=O)Cc1cc(-c2nc(C)no2)ccc1OC)C(=O)NC(CC(=O)O)C(=O)CSCc1ccc(F)cc1
InChIInChI=1S/C30H35FN4O7S/c1-5-17(2)28(34-26(37)13-21-12-20(8-11-25(21)41-4)30-32-18(3)35-42-30)29(40)33-23(14-27(38)39)24(36)16-43-15-19-6-9-22(31)10-7-19/h6-12,17,23,28H,5,13-16H2,1-4H3,(H,33,40)(H,34,37)(H,38,39)
InChIKeyBAELFSIDYSDMOJ-UHFFFAOYSA-N
MW614.70 g/mol
LogP3.73
Rot. Bonds16

About 5-[(4-fluorophenyl)methylsulfanyl]-3-[[2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylpentanoyl]amino]-4-oxopentanoic acid

5-[(4-fluorophenyl)methylsulfanyl]-3-[[2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylpentanoyl]amino]-4-oxopentanoic acid (PubChem CID 20651065) has the molecular formula C30H35FN4O7S and a molecular weight of 614.70 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methylsulfanyl]-3-[[2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylpentanoyl]amino]-4-oxopentanoic acid.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methylsulfanyl]-3-[[2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylpentanoyl]amino]-4-oxopentanoic acid
PubChem CID20651065
Molecular FormulaC30H35FN4O7S
Molecular Weight614.70 g/mol
Exact Mass614.22
IUPAC Name5-[(4-fluorophenyl)methylsulfanyl]-3-[[2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylpentanoyl]amino]-4-oxopentanoic acid
SMILESCCC(C)C(NC(=O)Cc1cc(-c2nc(C)no2)ccc1OC)C(=O)NC(CC(=O)O)C(=O)CSCc1ccc(F)cc1
InChIInChI=1S/C30H35FN4O7S/c1-5-17(2)28(34-26(37)13-21-12-20(8-11-25(21)41-4)30-32-18(3)35-42-30)29(40)33-23(14-27(38)39)24(36)16-43-15-19-6-9-22(31)10-7-19/h6-12,17,23,28H,5,13-16H2,1-4H3,(H,33,40)(H,34,37)(H,38,39)
InChIKeyBAELFSIDYSDMOJ-UHFFFAOYSA-N
XLogP3.73
TPSA160.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.70
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 5-[(4-fluorophenyl)methylsulfanyl]-3-[[2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylpentanoyl]amino]-4-oxopentanoic acid with MolForge

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Related Compounds

5-[(4-fluorophenyl)methylsulfanyl]-3-[[2-[[1-hydroxy-2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]amino]-3-methoxybutanoyl]amino]-4-oxopentanoic acid
CID 20651063
(3S)-5-benzylsulfanyl-3-[[(2S)-2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-2-phenylacetyl]amino]-4-oxopentanoic acid
CID 59954166
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
CID 59954237
5-(cyclohexa-1,2,3,5-tetraen-1-ylmethylsulfanyl)-3-[[(2S)-2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 142928550
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
(3S)-3-[[(2S)-2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-piperidin-1-ylpentanoic acid
CID 10230714
5-benzylsulfanyl-3-[[2-[[2-(5-fluoro-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 20651128
(3S)-3-[[(2S)-2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-5-morpholin-4-yl-4-oxopentanoic acid
CID 10187366
3-[[(2S)-2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(pyrrolidin-2-ylamino)pentanoic acid
CID 59046133
(3S)-5-(4-benzylpiperidin-1-yl)-3-[[(2S)-2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 10282830
5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[(2S)-2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 59046148

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methylsulfanyl]-3-[[2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylpentanoyl]amino]-4-oxopentanoic acid?
The IUPAC name of 5-[(4-fluorophenyl)methylsulfanyl]-3-[[2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylpentanoyl]amino]-4-oxopentanoic acid (CID 20651065) is 5-[(4-fluorophenyl)methylsulfanyl]-3-[[2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylpentanoyl]amino]-4-oxopentanoic acid.
What is the SMILES notation for 5-[(4-fluorophenyl)methylsulfanyl]-3-[[2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylpentanoyl]amino]-4-oxopentanoic acid?
The canonical SMILES for 5-[(4-fluorophenyl)methylsulfanyl]-3-[[2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylpentanoyl]amino]-4-oxopentanoic acid is CCC(C)C(NC(=O)Cc1cc(-c2nc(C)no2)ccc1OC)C(=O)NC(CC(=O)O)C(=O)CSCc1ccc(F)cc1.
What is the InChIKey of 5-[(4-fluorophenyl)methylsulfanyl]-3-[[2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylpentanoyl]amino]-4-oxopentanoic acid?
The InChIKey is BAELFSIDYSDMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN4O7S/c1-5-17(2)28(34-26(37)13-21-12-20(8-11-25(21)41-4)30-32-18(3)35-42-30)29(40)33-23(14-27(38)39)24(36)16-43-15-19-6-9-22(31)10-7-19/h6-12,17,23,28H,5,13-16H2,1-4H3,(H,33,40)(H,34,37)(H,38,39).
What are the key properties of 5-[(4-fluorophenyl)methylsulfanyl]-3-[[2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylpentanoyl]amino]-4-oxopentanoic acid?
5-[(4-fluorophenyl)methylsulfanyl]-3-[[2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylpentanoyl]amino]-4-oxopentanoic acid has a molecular weight of 614.70 g/mol, XLogP of 3.73, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methylsulfanyl]-3-[[2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylpentanoyl]amino]-4-oxopentanoic acid is sourced from PubChem (CID 20651065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).