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

C37H42N6O7S — CID 118673085

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

N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide (PubChem CID 118673085) has the molecular formula C37H42N6O7S and a molecular weight of 714.85 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• PubChem CID: 118673085
• Molecular Formula: C37H42N6O7S
• Molecular Weight: 714.85 g/mol
• Exact Mass: 714.28
• IUPAC Name: N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• SMILES: C[C@]1(C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cscn2)NC(=O)[C@H](CCc2ccccc2)NC(=O)c2cc(CN3CCOCC3)on2)CO1
• InChI: InChI=1S/C37H42N6O7S/c1-37(23-49-37)33(44)30(18-26-10-6-3-7-11-26)40-35(46)31(19-27-22-51-24-38-27)41-34(45)29(13-12-25-8-4-2-5-9-25)39-36(47)32-20-28(50-42-32)21-43-14-16-48-17-15-43/h2-11,20,22,24,29-31H,12-19,21,23H2,1H3,(H,39,47)(H,40,46)(H,41,45)/t29-,30-,31-,37+/m0/s1
• InChIKey: IRDZFWJCUCPPGT-CQMLEQORSA-N
• XLogP: 2.51
• TPSA: 168.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.85
LogP ≤ 5	2.51
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-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide?

The IUPAC name of N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide (CID 118673085) is N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide.

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

The canonical SMILES for N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide is C[C@]1(C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cscn2)NC(=O)[C@H](CCc2ccccc2)NC(=O)c2cc(CN3CCOCC3)on2)CO1.

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

The InChIKey is IRDZFWJCUCPPGT-CQMLEQORSA-N. The full InChI is InChI=1S/C37H42N6O7S/c1-37(23-49-37)33(44)30(18-26-10-6-3-7-11-26)40-35(46)31(19-27-22-51-24-38-27)41-34(45)29(13-12-25-8-4-2-5-9-25)39-36(47)32-20-28(50-42-32)21-43-14-16-48-17-15-43/h2-11,20,22,24,29-31H,12-19,21,23H2,1H3,(H,39,47)(H,40,46)(H,41,45)/t29-,30-,31-,37+/m0/s1.

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

N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide has a molecular weight of 714.85 g/mol, XLogP of 2.51, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 118673085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).