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

C36H45N5O7 — CID 145001904

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

(2S)-N-[(2S)-3-methoxy-1-[[1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-[1-[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]ethenylamino]-4-phenylbutanamide (PubChem CID 145001904) has the molecular formula C36H45N5O7 and a molecular weight of 659.78 g/mol. Its IUPAC name is (2S)-N-[(2S)-3-methoxy-1-[[1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-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: (2S)-N-[(2S)-3-methoxy-1-[[1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-[1-[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]ethenylamino]-4-phenylbutanamide
• PubChem CID: 145001904
• Molecular Formula: C36H45N5O7
• Molecular Weight: 659.78 g/mol
• Exact Mass: 659.33
• IUPAC Name: (2S)-N-[(2S)-3-methoxy-1-[[1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-[1-[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]ethenylamino]-4-phenylbutanamide
• SMILES: C=C(N[C@@H](CCc1ccccc1)C(=O)N[C@@H](COC)C(=O)NC(Cc1ccccc1)C(=O)[C@@]1(C)CO1)c1cc(CN2CCOCC2)on1
• InChI: InChI=1S/C36H45N5O7/c1-25(30-21-28(48-40-30)22-41-16-18-46-19-17-41)37-29(15-14-26-10-6-4-7-11-26)34(43)39-32(23-45-3)35(44)38-31(33(42)36(2)24-47-36)20-27-12-8-5-9-13-27/h4-13,21,29,31-32,37H,1,14-20,22-24H2,2-3H3,(H,38,44)(H,39,43)/t29-,31?,32-,36+/m0/s1
• InChIKey: RSWBNKLEZTUION-HLAFFABASA-N
• XLogP: 2.29
• TPSA: 147.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.78
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-3-methoxy-1-[[1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-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 (2S)-N-[(2S)-3-methoxy-1-[[1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-[1-[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]ethenylamino]-4-phenylbutanamide (CID 145001904) is (2S)-N-[(2S)-3-methoxy-1-[[1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-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 (2S)-N-[(2S)-3-methoxy-1-[[1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-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 (2S)-N-[(2S)-3-methoxy-1-[[1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-[1-[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]ethenylamino]-4-phenylbutanamide is C=C(N[C@@H](CCc1ccccc1)C(=O)N[C@@H](COC)C(=O)NC(Cc1ccccc1)C(=O)[C@@]1(C)CO1)c1cc(CN2CCOCC2)on1.

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

The InChIKey is RSWBNKLEZTUION-HLAFFABASA-N. The full InChI is InChI=1S/C36H45N5O7/c1-25(30-21-28(48-40-30)22-41-16-18-46-19-17-41)37-29(15-14-26-10-6-4-7-11-26)34(43)39-32(23-45-3)35(44)38-31(33(42)36(2)24-47-36)20-27-12-8-5-9-13-27/h4-13,21,29,31-32,37H,1,14-20,22-24H2,2-3H3,(H,38,44)(H,39,43)/t29-,31?,32-,36+/m0/s1.

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

(2S)-N-[(2S)-3-methoxy-1-[[1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-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 659.78 g/mol, XLogP of 2.29, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-3-methoxy-1-[[1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-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 145001904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).