benzyl N-[amino-[4-[[[2-[(2S)-3-oxo-4-(2-phenylethylamino)morpholin-2-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate

C30H33N5O5 — CID 57366108

About benzyl N-[amino-[4-[[[2-[(2S)-3-oxo-4-(2-phenylethylamino)morpholin-2-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate

benzyl N-[amino-[4-[[[2-[(2S)-3-oxo-4-(2-phenylethylamino)morpholin-2-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate (PubChem CID 57366108) has the molecular formula C30H33N5O5 and a molecular weight of 543.62 g/mol. Its IUPAC name is benzyl N-[amino-[4-[[[2-[(2S)-3-oxo-4-(2-phenylethylamino)morpholin-2-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate.

Molecular Properties

• Compound Name: benzyl N-[amino-[4-[[[2-[(2S)-3-oxo-4-(2-phenylethylamino)morpholin-2-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate
• PubChem CID: 57366108
• Molecular Formula: C30H33N5O5
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.25
• IUPAC Name: benzyl N-[amino-[4-[[[2-[(2S)-3-oxo-4-(2-phenylethylamino)morpholin-2-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate
• SMILES: NC(=NC(=O)OCc1ccccc1)c1ccc(CNC(=O)C[C@@H]2OCCN(NCCc3ccccc3)C2=O)cc1
• InChI: InChI=1S/C30H33N5O5/c31-28(34-30(38)40-21-24-9-5-2-6-10-24)25-13-11-23(12-14-25)20-32-27(36)19-26-29(37)35(17-18-39-26)33-16-15-22-7-3-1-4-8-22/h1-14,26,33H,15-21H2,(H,32,36)(H2,31,34,38)/t26-/m0/s1
• InChIKey: VQEITOWMUMDRGD-SANMLTNESA-N
• XLogP: 2.71
• TPSA: 135.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[amino-[4-[[[2-[(2S)-3-oxo-4-(2-phenylethylamino)morpholin-2-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate?

The IUPAC name of benzyl N-[amino-[4-[[[2-[(2S)-3-oxo-4-(2-phenylethylamino)morpholin-2-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate (CID 57366108) is benzyl N-[amino-[4-[[[2-[(2S)-3-oxo-4-(2-phenylethylamino)morpholin-2-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate.

What is the SMILES notation for benzyl N-[amino-[4-[[[2-[(2S)-3-oxo-4-(2-phenylethylamino)morpholin-2-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate?

The canonical SMILES for benzyl N-[amino-[4-[[[2-[(2S)-3-oxo-4-(2-phenylethylamino)morpholin-2-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate is NC(=NC(=O)OCc1ccccc1)c1ccc(CNC(=O)C[C@@H]2OCCN(NCCc3ccccc3)C2=O)cc1.

What is the InChIKey of benzyl N-[amino-[4-[[[2-[(2S)-3-oxo-4-(2-phenylethylamino)morpholin-2-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate?

The InChIKey is VQEITOWMUMDRGD-SANMLTNESA-N. The full InChI is InChI=1S/C30H33N5O5/c31-28(34-30(38)40-21-24-9-5-2-6-10-24)25-13-11-23(12-14-25)20-32-27(36)19-26-29(37)35(17-18-39-26)33-16-15-22-7-3-1-4-8-22/h1-14,26,33H,15-21H2,(H,32,36)(H2,31,34,38)/t26-/m0/s1.

What are the key properties of benzyl N-[amino-[4-[[[2-[(2S)-3-oxo-4-(2-phenylethylamino)morpholin-2-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate?

benzyl N-[amino-[4-[[[2-[(2S)-3-oxo-4-(2-phenylethylamino)morpholin-2-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate has a molecular weight of 543.62 g/mol, XLogP of 2.71, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[amino-[4-[[[2-[(2S)-3-oxo-4-(2-phenylethylamino)morpholin-2-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate is sourced from PubChem (CID 57366108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).