3-[7-[(4-carbamimidoylbenzoyl)amino]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propanoic acid

C20H21N5O4 — CID 10572765

IUPAC3-[7-[(4-carbamimidoylbenzoyl)amino]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propanoic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)CN(CCC(=O)O)C(=O)CN3)cc1
InChIInChI=1S/C20H21N5O4/c21-19(22)12-1-3-13(4-2-12)20(29)24-15-5-6-16-14(9-15)11-25(8-7-18(27)28)17(26)10-23-16/h1-6,9,23H,7-8,10-11H2,(H3,21,22)(H,24,29)(H,27,28)
InChIKeyVNECNMAMEWOPGM-UHFFFAOYSA-N
MW395.42 g/mol
LogP1.45
Rot. Bonds6

About 3-[7-[(4-carbamimidoylbenzoyl)amino]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propanoic acid

3-[7-[(4-carbamimidoylbenzoyl)amino]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propanoic acid (PubChem CID 10572765) has the molecular formula C20H21N5O4 and a molecular weight of 395.42 g/mol. Its IUPAC name is 3-[7-[(4-carbamimidoylbenzoyl)amino]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[7-[(4-carbamimidoylbenzoyl)amino]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propanoic acid
PubChem CID10572765
Molecular FormulaC20H21N5O4
Molecular Weight395.42 g/mol
Exact Mass395.16
IUPAC Name3-[7-[(4-carbamimidoylbenzoyl)amino]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propanoic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)CN(CCC(=O)O)C(=O)CN3)cc1
InChIInChI=1S/C20H21N5O4/c21-19(22)12-1-3-13(4-2-12)20(29)24-15-5-6-16-14(9-15)11-25(8-7-18(27)28)17(26)10-23-16/h1-6,9,23H,7-8,10-11H2,(H3,21,22)(H,24,29)(H,27,28)
InChIKeyVNECNMAMEWOPGM-UHFFFAOYSA-N
XLogP1.45
TPSA148.61 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 51.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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 3-[7-[(4-carbamimidoylbenzoyl)amino]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propanoic acid?
The IUPAC name of 3-[7-[(4-carbamimidoylbenzoyl)amino]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propanoic acid (CID 10572765) is 3-[7-[(4-carbamimidoylbenzoyl)amino]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propanoic acid.
What is the SMILES notation for 3-[7-[(4-carbamimidoylbenzoyl)amino]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propanoic acid?
The canonical SMILES for 3-[7-[(4-carbamimidoylbenzoyl)amino]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propanoic acid is [H]/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)CN(CCC(=O)O)C(=O)CN3)cc1.
What is the InChIKey of 3-[7-[(4-carbamimidoylbenzoyl)amino]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propanoic acid?
The InChIKey is VNECNMAMEWOPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4/c21-19(22)12-1-3-13(4-2-12)20(29)24-15-5-6-16-14(9-15)11-25(8-7-18(27)28)17(26)10-23-16/h1-6,9,23H,7-8,10-11H2,(H3,21,22)(H,24,29)(H,27,28).
What are the key properties of 3-[7-[(4-carbamimidoylbenzoyl)amino]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propanoic acid?
3-[7-[(4-carbamimidoylbenzoyl)amino]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propanoic acid has a molecular weight of 395.42 g/mol, XLogP of 1.45, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[(4-carbamimidoylbenzoyl)amino]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propanoic acid is sourced from PubChem (CID 10572765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).