2-[[2-[[2-[5-(hydroxymethyl)-1,2-oxazol-3-yl]acetyl]amino]-4-phenylbutanoyl]amino]-4-methyl-N-[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide

C40H53N5O8 — CID 73052304

About 2-[[2-[[2-[5-(hydroxymethyl)-1,2-oxazol-3-yl]acetyl]amino]-4-phenylbutanoyl]amino]-4-methyl-N-[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide

2-[[2-[[2-[5-(hydroxymethyl)-1,2-oxazol-3-yl]acetyl]amino]-4-phenylbutanoyl]amino]-4-methyl-N-[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide (PubChem CID 73052304) has the molecular formula C40H53N5O8 and a molecular weight of 731.89 g/mol. Its IUPAC name is 2-[[2-[[2-[5-(hydroxymethyl)-1,2-oxazol-3-yl]acetyl]amino]-4-phenylbutanoyl]amino]-4-methyl-N-[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide.

Molecular Properties

• Compound Name: 2-[[2-[[2-[5-(hydroxymethyl)-1,2-oxazol-3-yl]acetyl]amino]-4-phenylbutanoyl]amino]-4-methyl-N-[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide
• PubChem CID: 73052304
• Molecular Formula: C40H53N5O8
• Molecular Weight: 731.89 g/mol
• Exact Mass: 731.39
• IUPAC Name: 2-[[2-[[2-[5-(hydroxymethyl)-1,2-oxazol-3-yl]acetyl]amino]-4-phenylbutanoyl]amino]-4-methyl-N-[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide
• SMILES: CC(C)CC(NC(=O)C(CCc1ccccc1)NC(=O)Cc1cc(CO)on1)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)C1(C)CO1
• InChI: InChI=1S/C40H53N5O8/c1-25(2)18-32(36(48)40(5)24-52-40)42-39(51)34(20-28-14-10-7-11-15-28)44-38(50)33(19-26(3)4)43-37(49)31(17-16-27-12-8-6-9-13-27)41-35(47)22-29-21-30(23-46)53-45-29/h6-15,21,25-26,31-34,46H,16-20,22-24H2,1-5H3,(H,41,47)(H,42,51)(H,43,49)(H,44,50)
• InChIKey: ASPLIOPCGFZVFR-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 192.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	731.89
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[5-(hydroxymethyl)-1,2-oxazol-3-yl]acetyl]amino]-4-phenylbutanoyl]amino]-4-methyl-N-[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide?

The IUPAC name of 2-[[2-[[2-[5-(hydroxymethyl)-1,2-oxazol-3-yl]acetyl]amino]-4-phenylbutanoyl]amino]-4-methyl-N-[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide (CID 73052304) is 2-[[2-[[2-[5-(hydroxymethyl)-1,2-oxazol-3-yl]acetyl]amino]-4-phenylbutanoyl]amino]-4-methyl-N-[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide.

What is the SMILES notation for 2-[[2-[[2-[5-(hydroxymethyl)-1,2-oxazol-3-yl]acetyl]amino]-4-phenylbutanoyl]amino]-4-methyl-N-[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide?

The canonical SMILES for 2-[[2-[[2-[5-(hydroxymethyl)-1,2-oxazol-3-yl]acetyl]amino]-4-phenylbutanoyl]amino]-4-methyl-N-[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide is CC(C)CC(NC(=O)C(CCc1ccccc1)NC(=O)Cc1cc(CO)on1)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)C1(C)CO1.

What is the InChIKey of 2-[[2-[[2-[5-(hydroxymethyl)-1,2-oxazol-3-yl]acetyl]amino]-4-phenylbutanoyl]amino]-4-methyl-N-[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide?

The InChIKey is ASPLIOPCGFZVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H53N5O8/c1-25(2)18-32(36(48)40(5)24-52-40)42-39(51)34(20-28-14-10-7-11-15-28)44-38(50)33(19-26(3)4)43-37(49)31(17-16-27-12-8-6-9-13-27)41-35(47)22-29-21-30(23-46)53-45-29/h6-15,21,25-26,31-34,46H,16-20,22-24H2,1-5H3,(H,41,47)(H,42,51)(H,43,49)(H,44,50).

What are the key properties of 2-[[2-[[2-[5-(hydroxymethyl)-1,2-oxazol-3-yl]acetyl]amino]-4-phenylbutanoyl]amino]-4-methyl-N-[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide?

2-[[2-[[2-[5-(hydroxymethyl)-1,2-oxazol-3-yl]acetyl]amino]-4-phenylbutanoyl]amino]-4-methyl-N-[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide has a molecular weight of 731.89 g/mol, XLogP of 2.97, 21 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[5-(hydroxymethyl)-1,2-oxazol-3-yl]acetyl]amino]-4-phenylbutanoyl]amino]-4-methyl-N-[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide is sourced from PubChem (CID 73052304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).