(2S)-N-[(2S)-3-methoxy-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-[[2-[4-(morpholin-4-ylmethyl)phenyl]acetyl]amino]-4-phenylbutanamide

C36H50N4O7 — CID 118673143

About (2S)-N-[(2S)-3-methoxy-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-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)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-[[2-[4-(morpholin-4-ylmethyl)phenyl]acetyl]amino]-4-phenylbutanamide (PubChem CID 118673143) has the molecular formula C36H50N4O7 and a molecular weight of 650.82 g/mol. Its IUPAC name is (2S)-N-[(2S)-3-methoxy-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-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)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-[[2-[4-(morpholin-4-ylmethyl)phenyl]acetyl]amino]-4-phenylbutanamide
• PubChem CID: 118673143
• Molecular Formula: C36H50N4O7
• Molecular Weight: 650.82 g/mol
• Exact Mass: 650.37
• IUPAC Name: (2S)-N-[(2S)-3-methoxy-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-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](CC(C)C)C(=O)[C@@]1(C)CO1
• InChI: InChI=1S/C36H50N4O7/c1-25(2)20-30(33(42)36(3)24-47-36)38-35(44)31(23-45-4)39-34(43)29(15-14-26-8-6-5-7-9-26)37-32(41)21-27-10-12-28(13-11-27)22-40-16-18-46-19-17-40/h5-13,25,29-31H,14-24H2,1-4H3,(H,37,41)(H,38,44)(H,39,43)/t29-,30-,31-,36+/m0/s1
• InChIKey: URCIFSDWSKDSMC-NRPAOZQWSA-N
• XLogP: 2.20
• TPSA: 138.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.82
LogP ≤ 5	2.20
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)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-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)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-[[2-[4-(morpholin-4-ylmethyl)phenyl]acetyl]amino]-4-phenylbutanamide (CID 118673143) is (2S)-N-[(2S)-3-methoxy-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-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)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-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)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-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](CC(C)C)C(=O)[C@@]1(C)CO1.

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

The InChIKey is URCIFSDWSKDSMC-NRPAOZQWSA-N. The full InChI is InChI=1S/C36H50N4O7/c1-25(2)20-30(33(42)36(3)24-47-36)38-35(44)31(23-45-4)39-34(43)29(15-14-26-8-6-5-7-9-26)37-32(41)21-27-10-12-28(13-11-27)22-40-16-18-46-19-17-40/h5-13,25,29-31H,14-24H2,1-4H3,(H,37,41)(H,38,44)(H,39,43)/t29-,30-,31-,36+/m0/s1.

What are the key properties of (2S)-N-[(2S)-3-methoxy-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-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)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-[[2-[4-(morpholin-4-ylmethyl)phenyl]acetyl]amino]-4-phenylbutanamide has a molecular weight of 650.82 g/mol, XLogP of 2.20, 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)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-[[2-[4-(morpholin-4-ylmethyl)phenyl]acetyl]amino]-4-phenylbutanamide is sourced from PubChem (CID 118673143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).