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

C29H32N4O7S — CID 142928550

About 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

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 (PubChem CID 142928550) has the molecular formula C29H32N4O7S and a molecular weight of 580.66 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 142928550
• Molecular Formula: C29H32N4O7S
• Molecular Weight: 580.66 g/mol
• Exact Mass: 580.20
• IUPAC Name: 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
• SMILES: COc1ccc(-c2nc(C)no2)cc1CC(=O)N[C@H](C(=O)NC(CC(=O)O)C(=O)CSCC1=C=C=CC=C1)C(C)C
• InChI: InChI=1S/C29H32N4O7S/c1-17(2)27(28(38)31-22(14-26(36)37)23(34)16-41-15-19-8-6-5-7-9-19)32-25(35)13-21-12-20(10-11-24(21)39-4)29-30-18(3)33-40-29/h5-6,8,10-12,17,22,27H,13-16H2,1-4H3,(H,31,38)(H,32,35)(H,36,37)/t22?,27-/m0/s1
• InChIKey: MAFWZSPDHODEAS-ZUILJJEPSA-N
• XLogP: 2.81
• TPSA: 160.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.66
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1ccc(-c2nc(C)no2)cc1CC(=O)N[C@H](C(=O)NC(CC(=O)O)C(=O)CSCC1=C=C=CC=C1)C(C)C.

What is the InChIKey of 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?

The InChIKey is MAFWZSPDHODEAS-ZUILJJEPSA-N. The full InChI is InChI=1S/C29H32N4O7S/c1-17(2)27(28(38)31-22(14-26(36)37)23(34)16-41-15-19-8-6-5-7-9-19)32-25(35)13-21-12-20(10-11-24(21)39-4)29-30-18(3)33-40-29/h5-6,8,10-12,17,22,27H,13-16H2,1-4H3,(H,31,38)(H,32,35)(H,36,37)/t22?,27-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 580.66 g/mol, XLogP of 2.81, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 142928550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).