ethyl 3-[7-[(3-carbamimidoylphenyl)methoxy]-1-(2-methylpropyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoate

C26H32N4O5 — CID 67706217

IUPACethyl 3-[7-[(3-carbamimidoylphenyl)methoxy]-1-(2-methylpropyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoate
SMILES[H]/N=C(\N)c1cccc(COc2ccc3c(c2)C(=O)N(CCC(=O)OCC)CC(=O)N3CC(C)C)c1
InChIInChI=1S/C26H32N4O5/c1-4-34-24(32)10-11-29-15-23(31)30(14-17(2)3)22-9-8-20(13-21(22)26(29)33)35-16-18-6-5-7-19(12-18)25(27)28/h5-9,12-13,17H,4,10-11,14-16H2,1-3H3,(H3,27,28)
InChIKeyOYDICACGDDFFLL-UHFFFAOYSA-N
MW480.57 g/mol
LogP2.95
Rot. Bonds10

About ethyl 3-[7-[(3-carbamimidoylphenyl)methoxy]-1-(2-methylpropyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoate

ethyl 3-[7-[(3-carbamimidoylphenyl)methoxy]-1-(2-methylpropyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoate (PubChem CID 67706217) has the molecular formula C26H32N4O5 and a molecular weight of 480.57 g/mol. Its IUPAC name is ethyl 3-[7-[(3-carbamimidoylphenyl)methoxy]-1-(2-methylpropyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[7-[(3-carbamimidoylphenyl)methoxy]-1-(2-methylpropyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoate
PubChem CID67706217
Molecular FormulaC26H32N4O5
Molecular Weight480.57 g/mol
Exact Mass480.24
IUPAC Nameethyl 3-[7-[(3-carbamimidoylphenyl)methoxy]-1-(2-methylpropyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoate
SMILES[H]/N=C(\N)c1cccc(COc2ccc3c(c2)C(=O)N(CCC(=O)OCC)CC(=O)N3CC(C)C)c1
InChIInChI=1S/C26H32N4O5/c1-4-34-24(32)10-11-29-15-23(31)30(14-17(2)3)22-9-8-20(13-21(22)26(29)33)35-16-18-6-5-7-19(12-18)25(27)28/h5-9,12-13,17H,4,10-11,14-16H2,1-3H3,(H3,27,28)
InChIKeyOYDICACGDDFFLL-UHFFFAOYSA-N
XLogP2.95
TPSA126.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[7-[(3-carbamimidoylphenyl)methoxy]-1-(2-methylpropyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoate?
The IUPAC name of ethyl 3-[7-[(3-carbamimidoylphenyl)methoxy]-1-(2-methylpropyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoate (CID 67706217) is ethyl 3-[7-[(3-carbamimidoylphenyl)methoxy]-1-(2-methylpropyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoate.
What is the SMILES notation for ethyl 3-[7-[(3-carbamimidoylphenyl)methoxy]-1-(2-methylpropyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoate?
The canonical SMILES for ethyl 3-[7-[(3-carbamimidoylphenyl)methoxy]-1-(2-methylpropyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoate is [H]/N=C(\N)c1cccc(COc2ccc3c(c2)C(=O)N(CCC(=O)OCC)CC(=O)N3CC(C)C)c1.
What is the InChIKey of ethyl 3-[7-[(3-carbamimidoylphenyl)methoxy]-1-(2-methylpropyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoate?
The InChIKey is OYDICACGDDFFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O5/c1-4-34-24(32)10-11-29-15-23(31)30(14-17(2)3)22-9-8-20(13-21(22)26(29)33)35-16-18-6-5-7-19(12-18)25(27)28/h5-9,12-13,17H,4,10-11,14-16H2,1-3H3,(H3,27,28).
What are the key properties of ethyl 3-[7-[(3-carbamimidoylphenyl)methoxy]-1-(2-methylpropyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoate?
ethyl 3-[7-[(3-carbamimidoylphenyl)methoxy]-1-(2-methylpropyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoate has a molecular weight of 480.57 g/mol, XLogP of 2.95, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[7-[(3-carbamimidoylphenyl)methoxy]-1-(2-methylpropyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoate is sourced from PubChem (CID 67706217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).