N-[1-[[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide

C33H42N6O7S — CID 16718262

About N-[1-[[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide

N-[1-[[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide (PubChem CID 16718262) has the molecular formula C33H42N6O7S and a molecular weight of 666.80 g/mol. Its IUPAC name is N-[1-[[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• PubChem CID: 16718262
• Molecular Formula: C33H42N6O7S
• Molecular Weight: 666.80 g/mol
• Exact Mass: 666.28
• IUPAC Name: N-[1-[[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• SMILES: CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1cscn1)NC(=O)c1cc(CN2CCOCC2)on1)C(=O)C1(C)CO1
• InChI: InChI=1S/C33H42N6O7S/c1-21(2)13-25(29(40)33(3)19-45-33)35-30(41)26(14-22-7-5-4-6-8-22)36-31(42)27(15-23-18-47-20-34-23)37-32(43)28-16-24(46-38-28)17-39-9-11-44-12-10-39/h4-8,16,18,20-21,25-27H,9-15,17,19H2,1-3H3,(H,35,41)(H,36,42)(H,37,43)
• InChIKey: XIKUZOINSGCFAV-UHFFFAOYSA-N
• XLogP: 1.92
• TPSA: 168.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.80
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide?

The IUPAC name of N-[1-[[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide (CID 16718262) is N-[1-[[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide.

What is the SMILES notation for N-[1-[[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide?

The canonical SMILES for N-[1-[[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide is CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1cscn1)NC(=O)c1cc(CN2CCOCC2)on1)C(=O)C1(C)CO1.

What is the InChIKey of N-[1-[[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide?

The InChIKey is XIKUZOINSGCFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N6O7S/c1-21(2)13-25(29(40)33(3)19-45-33)35-30(41)26(14-22-7-5-4-6-8-22)36-31(42)27(15-23-18-47-20-34-23)37-32(43)28-16-24(46-38-28)17-39-9-11-44-12-10-39/h4-8,16,18,20-21,25-27H,9-15,17,19H2,1-3H3,(H,35,41)(H,36,42)(H,37,43).

What are the key properties of N-[1-[[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide?

N-[1-[[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide has a molecular weight of 666.80 g/mol, XLogP of 1.92, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 16718262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).