(2S)-N-[(2S)-3-methoxy-1-[[(2S)-1-[(2R)-oxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[2-[4-(morpholin-4-ylmethyl)phenyl]acetyl]amino]-4-phenylbutanamide

C38H46N4O7 — CID 135267913

About (2S)-N-[(2S)-3-methoxy-1-[[(2S)-1-[(2R)-oxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[2-[4-(morpholin-4-ylmethyl)phenyl]acetyl]amino]-4-phenylbutanamide

(2S)-N-[(2S)-3-methoxy-1-[[(2S)-1-[(2R)-oxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[2-[4-(morpholin-4-ylmethyl)phenyl]acetyl]amino]-4-phenylbutanamide (PubChem CID 135267913) has the molecular formula C38H46N4O7 and a molecular weight of 670.81 g/mol. Its IUPAC name is (2S)-N-[(2S)-3-methoxy-1-[[(2S)-1-[(2R)-oxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[2-[4-(morpholin-4-ylmethyl)phenyl]acetyl]amino]-4-phenylbutanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-3-methoxy-1-[[(2S)-1-[(2R)-oxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[2-[4-(morpholin-4-ylmethyl)phenyl]acetyl]amino]-4-phenylbutanamide
• PubChem CID: 135267913
• Molecular Formula: C38H46N4O7
• Molecular Weight: 670.81 g/mol
• Exact Mass: 670.34
• IUPAC Name: (2S)-N-[(2S)-3-methoxy-1-[[(2S)-1-[(2R)-oxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[2-[4-(morpholin-4-ylmethyl)phenyl]acetyl]amino]-4-phenylbutanamide
• SMILES: COC[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)Cc1ccc(CN2CCOCC2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@H]1CO1
• InChI: InChI=1S/C38H46N4O7/c1-47-25-33(38(46)40-32(36(44)34-26-49-34)22-28-10-6-3-7-11-28)41-37(45)31(17-16-27-8-4-2-5-9-27)39-35(43)23-29-12-14-30(15-13-29)24-42-18-20-48-21-19-42/h2-15,31-34H,16-26H2,1H3,(H,39,43)(H,40,46)(H,41,45)/t31-,32-,33-,34+/m0/s1
• InChIKey: OJYJWYLRXUHTSC-GZXHTMMISA-N
• XLogP: 2.01
• TPSA: 138.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	670.81
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[[(2S)-1-[(2R)-oxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[2-[4-(morpholin-4-ylmethyl)phenyl]acetyl]amino]-4-phenylbutanamide?

The IUPAC name of (2S)-N-[(2S)-3-methoxy-1-[[(2S)-1-[(2R)-oxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[2-[4-(morpholin-4-ylmethyl)phenyl]acetyl]amino]-4-phenylbutanamide (CID 135267913) is (2S)-N-[(2S)-3-methoxy-1-[[(2S)-1-[(2R)-oxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[2-[4-(morpholin-4-ylmethyl)phenyl]acetyl]amino]-4-phenylbutanamide.

What is the SMILES notation for (2S)-N-[(2S)-3-methoxy-1-[[(2S)-1-[(2R)-oxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[2-[4-(morpholin-4-ylmethyl)phenyl]acetyl]amino]-4-phenylbutanamide?

The canonical SMILES for (2S)-N-[(2S)-3-methoxy-1-[[(2S)-1-[(2R)-oxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[2-[4-(morpholin-4-ylmethyl)phenyl]acetyl]amino]-4-phenylbutanamide is COC[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)Cc1ccc(CN2CCOCC2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@H]1CO1.

What is the InChIKey of (2S)-N-[(2S)-3-methoxy-1-[[(2S)-1-[(2R)-oxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[2-[4-(morpholin-4-ylmethyl)phenyl]acetyl]amino]-4-phenylbutanamide?

The InChIKey is OJYJWYLRXUHTSC-GZXHTMMISA-N. The full InChI is InChI=1S/C38H46N4O7/c1-47-25-33(38(46)40-32(36(44)34-26-49-34)22-28-10-6-3-7-11-28)41-37(45)31(17-16-27-8-4-2-5-9-27)39-35(43)23-29-12-14-30(15-13-29)24-42-18-20-48-21-19-42/h2-15,31-34H,16-26H2,1H3,(H,39,43)(H,40,46)(H,41,45)/t31-,32-,33-,34+/m0/s1.

What are the key properties of (2S)-N-[(2S)-3-methoxy-1-[[(2S)-1-[(2R)-oxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[2-[4-(morpholin-4-ylmethyl)phenyl]acetyl]amino]-4-phenylbutanamide?

(2S)-N-[(2S)-3-methoxy-1-[[(2S)-1-[(2R)-oxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[2-[4-(morpholin-4-ylmethyl)phenyl]acetyl]amino]-4-phenylbutanamide has a molecular weight of 670.81 g/mol, XLogP of 2.01, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-3-methoxy-1-[[(2S)-1-[(2R)-oxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[2-[4-(morpholin-4-ylmethyl)phenyl]acetyl]amino]-4-phenylbutanamide is sourced from PubChem (CID 135267913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).