benzyl 4-[(2S)-3-hydroxy-2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoyl]-1,4-diazepane-1-carboxylate

C28H31N3O8 — CID 6723225

About benzyl 4-[(2S)-3-hydroxy-2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoyl]-1,4-diazepane-1-carboxylate

benzyl 4-[(2S)-3-hydroxy-2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoyl]-1,4-diazepane-1-carboxylate (PubChem CID 6723225) has the molecular formula C28H31N3O8 and a molecular weight of 537.57 g/mol. Its IUPAC name is benzyl 4-[(2S)-3-hydroxy-2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[(2S)-3-hydroxy-2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoyl]-1,4-diazepane-1-carboxylate
• PubChem CID: 6723225
• Molecular Formula: C28H31N3O8
• Molecular Weight: 537.57 g/mol
• Exact Mass: 537.21
• IUPAC Name: benzyl 4-[(2S)-3-hydroxy-2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoyl]-1,4-diazepane-1-carboxylate
• SMILES: Cc1cc(=O)oc2cc(OCC(=O)N[C@@H](CO)C(=O)N3CCCN(C(=O)OCc4ccccc4)CC3)ccc12
• InChI: InChI=1S/C28H31N3O8/c1-19-14-26(34)39-24-15-21(8-9-22(19)24)37-18-25(33)29-23(16-32)27(35)30-10-5-11-31(13-12-30)28(36)38-17-20-6-3-2-4-7-20/h2-4,6-9,14-15,23,32H,5,10-13,16-18H2,1H3,(H,29,33)/t23-/m0/s1
• InChIKey: HNXWJJORVMRBHQ-QHCPKHFHSA-N
• XLogP: 1.83
• TPSA: 138.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.57
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(2S)-3-hydroxy-2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoyl]-1,4-diazepane-1-carboxylate?

The IUPAC name of benzyl 4-[(2S)-3-hydroxy-2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoyl]-1,4-diazepane-1-carboxylate (CID 6723225) is benzyl 4-[(2S)-3-hydroxy-2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoyl]-1,4-diazepane-1-carboxylate.

What is the SMILES notation for benzyl 4-[(2S)-3-hydroxy-2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoyl]-1,4-diazepane-1-carboxylate?

The canonical SMILES for benzyl 4-[(2S)-3-hydroxy-2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoyl]-1,4-diazepane-1-carboxylate is Cc1cc(=O)oc2cc(OCC(=O)N[C@@H](CO)C(=O)N3CCCN(C(=O)OCc4ccccc4)CC3)ccc12.

What is the InChIKey of benzyl 4-[(2S)-3-hydroxy-2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoyl]-1,4-diazepane-1-carboxylate?

The InChIKey is HNXWJJORVMRBHQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H31N3O8/c1-19-14-26(34)39-24-15-21(8-9-22(19)24)37-18-25(33)29-23(16-32)27(35)30-10-5-11-31(13-12-30)28(36)38-17-20-6-3-2-4-7-20/h2-4,6-9,14-15,23,32H,5,10-13,16-18H2,1H3,(H,29,33)/t23-/m0/s1.

What are the key properties of benzyl 4-[(2S)-3-hydroxy-2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoyl]-1,4-diazepane-1-carboxylate?

benzyl 4-[(2S)-3-hydroxy-2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoyl]-1,4-diazepane-1-carboxylate has a molecular weight of 537.57 g/mol, XLogP of 1.83, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[(2S)-3-hydroxy-2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 6723225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).