2-[2-(4-carbamimidoylphenyl)-1-(methylcarbamoyl)-3-oxo-4-(2-phenylethyl)-5H-1,4-benzodiazepin-2-yl]acetic acid

C28H29N5O4 — CID 67719636

IUPAC2-[2-(4-carbamimidoylphenyl)-1-(methylcarbamoyl)-3-oxo-4-(2-phenylethyl)-5H-1,4-benzodiazepin-2-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(C2(CC(=O)O)C(=O)N(CCc3ccccc3)Cc3ccccc3N2C(=O)NC)cc1
InChIInChI=1S/C28H29N5O4/c1-31-27(37)33-23-10-6-5-9-21(23)18-32(16-15-19-7-3-2-4-8-19)26(36)28(33,17-24(34)35)22-13-11-20(12-14-22)25(29)30/h2-14H,15-18H2,1H3,(H3,29,30)(H,31,37)(H,34,35)
InChIKeyBZBZNZCRLLNYQZ-UHFFFAOYSA-N
MW499.57 g/mol
LogP3.07
Rot. Bonds7

About 2-[2-(4-carbamimidoylphenyl)-1-(methylcarbamoyl)-3-oxo-4-(2-phenylethyl)-5H-1,4-benzodiazepin-2-yl]acetic acid

2-[2-(4-carbamimidoylphenyl)-1-(methylcarbamoyl)-3-oxo-4-(2-phenylethyl)-5H-1,4-benzodiazepin-2-yl]acetic acid (PubChem CID 67719636) has the molecular formula C28H29N5O4 and a molecular weight of 499.57 g/mol. Its IUPAC name is 2-[2-(4-carbamimidoylphenyl)-1-(methylcarbamoyl)-3-oxo-4-(2-phenylethyl)-5H-1,4-benzodiazepin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-carbamimidoylphenyl)-1-(methylcarbamoyl)-3-oxo-4-(2-phenylethyl)-5H-1,4-benzodiazepin-2-yl]acetic acid
PubChem CID67719636
Molecular FormulaC28H29N5O4
Molecular Weight499.57 g/mol
Exact Mass499.22
IUPAC Name2-[2-(4-carbamimidoylphenyl)-1-(methylcarbamoyl)-3-oxo-4-(2-phenylethyl)-5H-1,4-benzodiazepin-2-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(C2(CC(=O)O)C(=O)N(CCc3ccccc3)Cc3ccccc3N2C(=O)NC)cc1
InChIInChI=1S/C28H29N5O4/c1-31-27(37)33-23-10-6-5-9-21(23)18-32(16-15-19-7-3-2-4-8-19)26(36)28(33,17-24(34)35)22-13-11-20(12-14-22)25(29)30/h2-14H,15-18H2,1H3,(H3,29,30)(H,31,37)(H,34,35)
InChIKeyBZBZNZCRLLNYQZ-UHFFFAOYSA-N
XLogP3.07
TPSA139.82 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-[2-(4-carbamimidoylphenyl)-1-carbamoyl-3-oxo-4-(2-phenylethyl)-5H-1,4-benzodiazepin-2-yl]acetic acid
CID 67574558
N-(4-carbamimidoylphenyl)-N,2-dimethyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepine-8-carboxamide
CID 22451856
2-[7-[2-(4-carbamimidoylphenyl)ethynyl]-3-oxo-2-(2-phenylethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid
CID 22451845
3-[4-[3-benzyl-1-(4-carbamimidoylphenyl)-2,4-dioxopyrrolidin-3-yl]phenyl]propanoic acid;hydrochloride
CID 18991025
4-[3-[6-(benzylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzenecarboximidamide
CID 18366975
2-[8-[(4-carbamimidoylphenyl)-methylcarbamoyl]-1-(chrysen-1-ylmethyl)-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid
CID 174304221
2-[(2S)-8-[(4-carbamimidoylphenyl)carbamoyl]-4-(2-phenylethyl)-1,2,3,5-tetrahydro-1,4-benzodiazepin-2-yl]acetic acid
CID 100989181
2-[(3S,5S)-3-(aminomethyl)-5-(7-carbamimidoylnaphthalene-2-carbonyl)-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid
CID 139800502
methyl 4-[3-[2-(4-carbamimidoylphenyl)ethyl]-2-oxoimidazolidin-1-yl]butanoate;hydrochloride
CID 22098622
2-[3-[2-[4-(4-carbamimidoylphenyl)phenyl]ethyl]-2-oxobenzimidazol-1-yl]acetic acid
CID 22098236
N-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]-2-phenylacetamide
CID 18366979
benzenecarboximidamide;propanoic acid
CID 159833627

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-carbamimidoylphenyl)-1-(methylcarbamoyl)-3-oxo-4-(2-phenylethyl)-5H-1,4-benzodiazepin-2-yl]acetic acid?
The IUPAC name of 2-[2-(4-carbamimidoylphenyl)-1-(methylcarbamoyl)-3-oxo-4-(2-phenylethyl)-5H-1,4-benzodiazepin-2-yl]acetic acid (CID 67719636) is 2-[2-(4-carbamimidoylphenyl)-1-(methylcarbamoyl)-3-oxo-4-(2-phenylethyl)-5H-1,4-benzodiazepin-2-yl]acetic acid.
What is the SMILES notation for 2-[2-(4-carbamimidoylphenyl)-1-(methylcarbamoyl)-3-oxo-4-(2-phenylethyl)-5H-1,4-benzodiazepin-2-yl]acetic acid?
The canonical SMILES for 2-[2-(4-carbamimidoylphenyl)-1-(methylcarbamoyl)-3-oxo-4-(2-phenylethyl)-5H-1,4-benzodiazepin-2-yl]acetic acid is [H]/N=C(\N)c1ccc(C2(CC(=O)O)C(=O)N(CCc3ccccc3)Cc3ccccc3N2C(=O)NC)cc1.
What is the InChIKey of 2-[2-(4-carbamimidoylphenyl)-1-(methylcarbamoyl)-3-oxo-4-(2-phenylethyl)-5H-1,4-benzodiazepin-2-yl]acetic acid?
The InChIKey is BZBZNZCRLLNYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O4/c1-31-27(37)33-23-10-6-5-9-21(23)18-32(16-15-19-7-3-2-4-8-19)26(36)28(33,17-24(34)35)22-13-11-20(12-14-22)25(29)30/h2-14H,15-18H2,1H3,(H3,29,30)(H,31,37)(H,34,35).
What are the key properties of 2-[2-(4-carbamimidoylphenyl)-1-(methylcarbamoyl)-3-oxo-4-(2-phenylethyl)-5H-1,4-benzodiazepin-2-yl]acetic acid?
2-[2-(4-carbamimidoylphenyl)-1-(methylcarbamoyl)-3-oxo-4-(2-phenylethyl)-5H-1,4-benzodiazepin-2-yl]acetic acid has a molecular weight of 499.57 g/mol, XLogP of 3.07, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-carbamimidoylphenyl)-1-(methylcarbamoyl)-3-oxo-4-(2-phenylethyl)-5H-1,4-benzodiazepin-2-yl]acetic acid is sourced from PubChem (CID 67719636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).