(2S)-2-[[2-[5-(hydroxymethyl)-1,2-oxazol-3-yl]acetyl]amino]-N-[(3S)-5-methyl-2-oxo-1-[(2S)-3-oxo-1-phenylbutan-2-yl]pyrrolidin-3-yl]-4-phenylbutanamide

C31H36N4O6 — CID 90049444

About (2S)-2-[[2-[5-(hydroxymethyl)-1,2-oxazol-3-yl]acetyl]amino]-N-[(3S)-5-methyl-2-oxo-1-[(2S)-3-oxo-1-phenylbutan-2-yl]pyrrolidin-3-yl]-4-phenylbutanamide

(2S)-2-[[2-[5-(hydroxymethyl)-1,2-oxazol-3-yl]acetyl]amino]-N-[(3S)-5-methyl-2-oxo-1-[(2S)-3-oxo-1-phenylbutan-2-yl]pyrrolidin-3-yl]-4-phenylbutanamide (PubChem CID 90049444) has the molecular formula C31H36N4O6 and a molecular weight of 560.65 g/mol. Its IUPAC name is (2S)-2-[[2-[5-(hydroxymethyl)-1,2-oxazol-3-yl]acetyl]amino]-N-[(3S)-5-methyl-2-oxo-1-[(2S)-3-oxo-1-phenylbutan-2-yl]pyrrolidin-3-yl]-4-phenylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[5-(hydroxymethyl)-1,2-oxazol-3-yl]acetyl]amino]-N-[(3S)-5-methyl-2-oxo-1-[(2S)-3-oxo-1-phenylbutan-2-yl]pyrrolidin-3-yl]-4-phenylbutanamide
• PubChem CID: 90049444
• Molecular Formula: C31H36N4O6
• Molecular Weight: 560.65 g/mol
• Exact Mass: 560.26
• IUPAC Name: (2S)-2-[[2-[5-(hydroxymethyl)-1,2-oxazol-3-yl]acetyl]amino]-N-[(3S)-5-methyl-2-oxo-1-[(2S)-3-oxo-1-phenylbutan-2-yl]pyrrolidin-3-yl]-4-phenylbutanamide
• SMILES: CC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H](NC(=O)[C@H](CCc2ccccc2)NC(=O)Cc2cc(CO)on2)CC1C
• InChI: InChI=1S/C31H36N4O6/c1-20-15-27(31(40)35(20)28(21(2)37)16-23-11-7-4-8-12-23)33-30(39)26(14-13-22-9-5-3-6-10-22)32-29(38)18-24-17-25(19-36)41-34-24/h3-12,17,20,26-28,36H,13-16,18-19H2,1-2H3,(H,32,38)(H,33,39)/t20?,26-,27-,28-/m0/s1
• InChIKey: MYGPVLRBQIKVCJ-HVQOZIRTSA-N
• XLogP: 2.13
• TPSA: 141.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.65
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[5-(hydroxymethyl)-1,2-oxazol-3-yl]acetyl]amino]-N-[(3S)-5-methyl-2-oxo-1-[(2S)-3-oxo-1-phenylbutan-2-yl]pyrrolidin-3-yl]-4-phenylbutanamide?

The IUPAC name of (2S)-2-[[2-[5-(hydroxymethyl)-1,2-oxazol-3-yl]acetyl]amino]-N-[(3S)-5-methyl-2-oxo-1-[(2S)-3-oxo-1-phenylbutan-2-yl]pyrrolidin-3-yl]-4-phenylbutanamide (CID 90049444) is (2S)-2-[[2-[5-(hydroxymethyl)-1,2-oxazol-3-yl]acetyl]amino]-N-[(3S)-5-methyl-2-oxo-1-[(2S)-3-oxo-1-phenylbutan-2-yl]pyrrolidin-3-yl]-4-phenylbutanamide.

What is the SMILES notation for (2S)-2-[[2-[5-(hydroxymethyl)-1,2-oxazol-3-yl]acetyl]amino]-N-[(3S)-5-methyl-2-oxo-1-[(2S)-3-oxo-1-phenylbutan-2-yl]pyrrolidin-3-yl]-4-phenylbutanamide?

The canonical SMILES for (2S)-2-[[2-[5-(hydroxymethyl)-1,2-oxazol-3-yl]acetyl]amino]-N-[(3S)-5-methyl-2-oxo-1-[(2S)-3-oxo-1-phenylbutan-2-yl]pyrrolidin-3-yl]-4-phenylbutanamide is CC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H](NC(=O)[C@H](CCc2ccccc2)NC(=O)Cc2cc(CO)on2)CC1C.

What is the InChIKey of (2S)-2-[[2-[5-(hydroxymethyl)-1,2-oxazol-3-yl]acetyl]amino]-N-[(3S)-5-methyl-2-oxo-1-[(2S)-3-oxo-1-phenylbutan-2-yl]pyrrolidin-3-yl]-4-phenylbutanamide?

The InChIKey is MYGPVLRBQIKVCJ-HVQOZIRTSA-N. The full InChI is InChI=1S/C31H36N4O6/c1-20-15-27(31(40)35(20)28(21(2)37)16-23-11-7-4-8-12-23)33-30(39)26(14-13-22-9-5-3-6-10-22)32-29(38)18-24-17-25(19-36)41-34-24/h3-12,17,20,26-28,36H,13-16,18-19H2,1-2H3,(H,32,38)(H,33,39)/t20?,26-,27-,28-/m0/s1.

What are the key properties of (2S)-2-[[2-[5-(hydroxymethyl)-1,2-oxazol-3-yl]acetyl]amino]-N-[(3S)-5-methyl-2-oxo-1-[(2S)-3-oxo-1-phenylbutan-2-yl]pyrrolidin-3-yl]-4-phenylbutanamide?

(2S)-2-[[2-[5-(hydroxymethyl)-1,2-oxazol-3-yl]acetyl]amino]-N-[(3S)-5-methyl-2-oxo-1-[(2S)-3-oxo-1-phenylbutan-2-yl]pyrrolidin-3-yl]-4-phenylbutanamide has a molecular weight of 560.65 g/mol, XLogP of 2.13, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[5-(hydroxymethyl)-1,2-oxazol-3-yl]acetyl]amino]-N-[(3S)-5-methyl-2-oxo-1-[(2S)-3-oxo-1-phenylbutan-2-yl]pyrrolidin-3-yl]-4-phenylbutanamide is sourced from PubChem (CID 90049444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).