(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

C26H35N5O8 — CID 10187366

About (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

(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 (PubChem CID 10187366) has the molecular formula C26H35N5O8 and a molecular weight of 545.59 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 10187366
• Molecular Formula: C26H35N5O8
• Molecular Weight: 545.59 g/mol
• Exact Mass: 545.25
• IUPAC Name: (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
• SMILES: COc1ccc(-c2nc(C)no2)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CN1CCOCC1)C(C)C
• InChI: InChI=1S/C26H35N5O8/c1-15(2)24(25(36)28-19(13-23(34)35)20(32)14-31-7-9-38-10-8-31)29-22(33)12-18-11-17(5-6-21(18)37-4)26-27-16(3)30-39-26/h5-6,11,15,19,24H,7-10,12-14H2,1-4H3,(H,28,36)(H,29,33)(H,34,35)/t19-,24-/m0/s1
• InChIKey: JKTDOAALKGOMFW-CYFREDJKSA-N
• XLogP: 0.60
• TPSA: 173.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.59
LogP ≤ 5	0.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is COc1ccc(-c2nc(C)no2)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CN1CCOCC1)C(C)C.

What is the InChIKey of (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?

The InChIKey is JKTDOAALKGOMFW-CYFREDJKSA-N. The full InChI is InChI=1S/C26H35N5O8/c1-15(2)24(25(36)28-19(13-23(34)35)20(32)14-31-7-9-38-10-8-31)29-22(33)12-18-11-17(5-6-21(18)37-4)26-27-16(3)30-39-26/h5-6,11,15,19,24H,7-10,12-14H2,1-4H3,(H,28,36)(H,29,33)(H,34,35)/t19-,24-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 545.59 g/mol, XLogP of 0.60, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 10187366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).