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

C19H17N5O4 — CID 70140556

IUPAC2-[7-[(4-carbamimidoylbenzoyl)amino]-3-oxo-4,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)CNC(=O)C(CC(=O)O)=N3)cc1
InChIInChI=1S/C19H17N5O4/c20-17(21)10-1-3-11(4-2-10)18(27)23-13-5-6-14-12(7-13)9-22-19(28)15(24-14)8-16(25)26/h1-7H,8-9H2,(H3,20,21)(H,22,28)(H,23,27)(H,25,26)
InChIKeyBJQQXEQIPZHNEM-UHFFFAOYSA-N
MW379.38 g/mol
LogP1.40
Rot. Bonds5

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

2-[7-[(4-carbamimidoylbenzoyl)amino]-3-oxo-4,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid (PubChem CID 70140556) has the molecular formula C19H17N5O4 and a molecular weight of 379.38 g/mol. Its IUPAC name is 2-[7-[(4-carbamimidoylbenzoyl)amino]-3-oxo-4,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[(4-carbamimidoylbenzoyl)amino]-3-oxo-4,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid
PubChem CID70140556
Molecular FormulaC19H17N5O4
Molecular Weight379.38 g/mol
Exact Mass379.13
IUPAC Name2-[7-[(4-carbamimidoylbenzoyl)amino]-3-oxo-4,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)CNC(=O)C(CC(=O)O)=N3)cc1
InChIInChI=1S/C19H17N5O4/c20-17(21)10-1-3-11(4-2-10)18(27)23-13-5-6-14-12(7-13)9-22-19(28)15(24-14)8-16(25)26/h1-7H,8-9H2,(H3,20,21)(H,22,28)(H,23,27)(H,25,26)
InChIKeyBJQQXEQIPZHNEM-UHFFFAOYSA-N
XLogP1.40
TPSA157.73 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 51.40
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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Related Compounds

2-[7-[(4-methanehydrazonoylbenzoyl)amino]-3-oxo-4,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid
CID 70140561
2-[6-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;hydrochloride
CID 139720720
2-[8-[(4-carbamimidoylbenzoyl)amino]-2,3,4,5-tetrahydro-1H-1-benzazepin-2-yl]acetic acid
CID 23291019
4-carbamimidoyl-N-[2-(2H-tetrazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]benzamide;methane
CID 162300363
2-[(2S)-9-[(4-carbamimidoylbenzoyl)amino]-3-oxo-1,2,4,5-tetrahydro-1,4-benzodiazepin-2-yl]acetic acid
CID 70140451
4-carbamimidoyl-N-(3,4-dimethoxyphenyl)benzamide
CID 6452760
ethyl 2-[6-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetate
CID 10619829
3-oxo-1,2-dihydroisoindole-5-carboximidamide
CID 83874351
2-[7-[(4-carbamimidoylbenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-oxoacetic acid
CID 67707227
N-(4-carbamimidoylphenyl)naphthalene-2-carboxamide
CID 151305092
methyl 2-[7-[(4-carbamimidoylphenyl)carbamoyl]-3,4-dihydronaphthalen-2-yl]acetate
CID 22370395
3-[4-[(6-carbamimidoylnaphthalen-2-yl)carbamoyl]phenyl]-2-oxo-4H-imidazole-5-carboxylic acid
CID 150656307

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(4-carbamimidoylbenzoyl)amino]-3-oxo-4,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid?
The IUPAC name of 2-[7-[(4-carbamimidoylbenzoyl)amino]-3-oxo-4,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid (CID 70140556) is 2-[7-[(4-carbamimidoylbenzoyl)amino]-3-oxo-4,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid.
What is the SMILES notation for 2-[7-[(4-carbamimidoylbenzoyl)amino]-3-oxo-4,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid?
The canonical SMILES for 2-[7-[(4-carbamimidoylbenzoyl)amino]-3-oxo-4,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid is [H]/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)CNC(=O)C(CC(=O)O)=N3)cc1.
What is the InChIKey of 2-[7-[(4-carbamimidoylbenzoyl)amino]-3-oxo-4,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid?
The InChIKey is BJQQXEQIPZHNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O4/c20-17(21)10-1-3-11(4-2-10)18(27)23-13-5-6-14-12(7-13)9-22-19(28)15(24-14)8-16(25)26/h1-7H,8-9H2,(H3,20,21)(H,22,28)(H,23,27)(H,25,26).
What are the key properties of 2-[7-[(4-carbamimidoylbenzoyl)amino]-3-oxo-4,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid?
2-[7-[(4-carbamimidoylbenzoyl)amino]-3-oxo-4,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid has a molecular weight of 379.38 g/mol, XLogP of 1.40, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(4-carbamimidoylbenzoyl)amino]-3-oxo-4,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid is sourced from PubChem (CID 70140556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).