N-[(2S)-3-methoxy-1-[[3-(2-methyloxiran-2-yl)-1-phenylbut-3-en-2-yl]amino]-1-oxopropan-2-yl]-2-[1-[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]ethenylamino]-4-phenylbutanamide

C37H47N5O6 — CID 135267987

About N-[(2S)-3-methoxy-1-[[3-(2-methyloxiran-2-yl)-1-phenylbut-3-en-2-yl]amino]-1-oxopropan-2-yl]-2-[1-[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]ethenylamino]-4-phenylbutanamide

N-[(2S)-3-methoxy-1-[[3-(2-methyloxiran-2-yl)-1-phenylbut-3-en-2-yl]amino]-1-oxopropan-2-yl]-2-[1-[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]ethenylamino]-4-phenylbutanamide (PubChem CID 135267987) has the molecular formula C37H47N5O6 and a molecular weight of 657.81 g/mol. Its IUPAC name is N-[(2S)-3-methoxy-1-[[3-(2-methyloxiran-2-yl)-1-phenylbut-3-en-2-yl]amino]-1-oxopropan-2-yl]-2-[1-[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]ethenylamino]-4-phenylbutanamide.

Molecular Properties

• Compound Name: N-[(2S)-3-methoxy-1-[[3-(2-methyloxiran-2-yl)-1-phenylbut-3-en-2-yl]amino]-1-oxopropan-2-yl]-2-[1-[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]ethenylamino]-4-phenylbutanamide
• PubChem CID: 135267987
• Molecular Formula: C37H47N5O6
• Molecular Weight: 657.81 g/mol
• Exact Mass: 657.35
• IUPAC Name: N-[(2S)-3-methoxy-1-[[3-(2-methyloxiran-2-yl)-1-phenylbut-3-en-2-yl]amino]-1-oxopropan-2-yl]-2-[1-[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]ethenylamino]-4-phenylbutanamide
• SMILES: C=C(NC(CCc1ccccc1)C(=O)N[C@@H](COC)C(=O)NC(Cc1ccccc1)C(=C)C1(C)CO1)c1cc(CN2CCOCC2)on1
• InChI: InChI=1S/C37H47N5O6/c1-26(37(3)25-47-37)32(21-29-13-9-6-10-14-29)39-36(44)34(24-45-4)40-35(43)31(16-15-28-11-7-5-8-12-28)38-27(2)33-22-30(48-41-33)23-42-17-19-46-20-18-42/h5-14,22,31-32,34,38H,1-2,15-21,23-25H2,3-4H3,(H,39,44)(H,40,43)/t31?,32?,34-,37?/m0/s1
• InChIKey: IEWVBEOIHUZNNC-NGAZNACFSA-N
• XLogP: 3.27
• TPSA: 130.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.81
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-methoxy-1-[[3-(2-methyloxiran-2-yl)-1-phenylbut-3-en-2-yl]amino]-1-oxopropan-2-yl]-2-[1-[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]ethenylamino]-4-phenylbutanamide?

The IUPAC name of N-[(2S)-3-methoxy-1-[[3-(2-methyloxiran-2-yl)-1-phenylbut-3-en-2-yl]amino]-1-oxopropan-2-yl]-2-[1-[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]ethenylamino]-4-phenylbutanamide (CID 135267987) is N-[(2S)-3-methoxy-1-[[3-(2-methyloxiran-2-yl)-1-phenylbut-3-en-2-yl]amino]-1-oxopropan-2-yl]-2-[1-[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]ethenylamino]-4-phenylbutanamide.

What is the SMILES notation for N-[(2S)-3-methoxy-1-[[3-(2-methyloxiran-2-yl)-1-phenylbut-3-en-2-yl]amino]-1-oxopropan-2-yl]-2-[1-[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]ethenylamino]-4-phenylbutanamide?

The canonical SMILES for N-[(2S)-3-methoxy-1-[[3-(2-methyloxiran-2-yl)-1-phenylbut-3-en-2-yl]amino]-1-oxopropan-2-yl]-2-[1-[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]ethenylamino]-4-phenylbutanamide is C=C(NC(CCc1ccccc1)C(=O)N[C@@H](COC)C(=O)NC(Cc1ccccc1)C(=C)C1(C)CO1)c1cc(CN2CCOCC2)on1.

What is the InChIKey of N-[(2S)-3-methoxy-1-[[3-(2-methyloxiran-2-yl)-1-phenylbut-3-en-2-yl]amino]-1-oxopropan-2-yl]-2-[1-[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]ethenylamino]-4-phenylbutanamide?

The InChIKey is IEWVBEOIHUZNNC-NGAZNACFSA-N. The full InChI is InChI=1S/C37H47N5O6/c1-26(37(3)25-47-37)32(21-29-13-9-6-10-14-29)39-36(44)34(24-45-4)40-35(43)31(16-15-28-11-7-5-8-12-28)38-27(2)33-22-30(48-41-33)23-42-17-19-46-20-18-42/h5-14,22,31-32,34,38H,1-2,15-21,23-25H2,3-4H3,(H,39,44)(H,40,43)/t31?,32?,34-,37?/m0/s1.

What are the key properties of N-[(2S)-3-methoxy-1-[[3-(2-methyloxiran-2-yl)-1-phenylbut-3-en-2-yl]amino]-1-oxopropan-2-yl]-2-[1-[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]ethenylamino]-4-phenylbutanamide?

N-[(2S)-3-methoxy-1-[[3-(2-methyloxiran-2-yl)-1-phenylbut-3-en-2-yl]amino]-1-oxopropan-2-yl]-2-[1-[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]ethenylamino]-4-phenylbutanamide has a molecular weight of 657.81 g/mol, XLogP of 3.27, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-methoxy-1-[[3-(2-methyloxiran-2-yl)-1-phenylbut-3-en-2-yl]amino]-1-oxopropan-2-yl]-2-[1-[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]ethenylamino]-4-phenylbutanamide is sourced from PubChem (CID 135267987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).