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

C26H36N6O7 — CID 59046133

About 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

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 (PubChem CID 59046133) has the molecular formula C26H36N6O7 and a molecular weight of 544.61 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 59046133
• Molecular Formula: C26H36N6O7
• Molecular Weight: 544.61 g/mol
• Exact Mass: 544.26
• IUPAC Name: 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
• SMILES: COc1ccc(-c2nc(C)no2)cc1CC(=O)N[C@H](C(=O)NC(CC(=O)O)C(=O)CNC1CCCN1)C(C)C
• InChI: InChI=1S/C26H36N6O7/c1-14(2)24(25(37)30-18(12-23(35)36)19(33)13-28-21-6-5-9-27-21)31-22(34)11-17-10-16(7-8-20(17)38-4)26-29-15(3)32-39-26/h7-8,10,14,18,21,24,27-28H,5-6,9,11-13H2,1-4H3,(H,30,37)(H,31,34)(H,35,36)/t18?,21?,24-/m0/s1
• InChIKey: JALVSUXQWPBRFC-DLUKIOLESA-N
• XLogP: 0.56
• TPSA: 184.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.61
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1ccc(-c2nc(C)no2)cc1CC(=O)N[C@H](C(=O)NC(CC(=O)O)C(=O)CNC1CCCN1)C(C)C.

What is the InChIKey of 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?

The InChIKey is JALVSUXQWPBRFC-DLUKIOLESA-N. The full InChI is InChI=1S/C26H36N6O7/c1-14(2)24(25(37)30-18(12-23(35)36)19(33)13-28-21-6-5-9-27-21)31-22(34)11-17-10-16(7-8-20(17)38-4)26-29-15(3)32-39-26/h7-8,10,14,18,21,24,27-28H,5-6,9,11-13H2,1-4H3,(H,30,37)(H,31,34)(H,35,36)/t18?,21?,24-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 544.61 g/mol, XLogP of 0.56, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 59046133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).