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

C27H27N5O4 — CID 67574558

IUPAC2-[2-(4-carbamimidoylphenyl)-1-carbamoyl-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(N)=O)cc1
InChIInChI=1S/C27H27N5O4/c28-24(29)19-10-12-21(13-11-19)27(16-23(33)34)25(35)31(15-14-18-6-2-1-3-7-18)17-20-8-4-5-9-22(20)32(27)26(30)36/h1-13H,14-17H2,(H3,28,29)(H2,30,36)(H,33,34)
InChIKeyLCQKPDPDKRRTEO-UHFFFAOYSA-N
MW485.54 g/mol
LogP2.81
Rot. Bonds7

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

2-[2-(4-carbamimidoylphenyl)-1-carbamoyl-3-oxo-4-(2-phenylethyl)-5H-1,4-benzodiazepin-2-yl]acetic acid (PubChem CID 67574558) has the molecular formula C27H27N5O4 and a molecular weight of 485.54 g/mol. Its IUPAC name is 2-[2-(4-carbamimidoylphenyl)-1-carbamoyl-3-oxo-4-(2-phenylethyl)-5H-1,4-benzodiazepin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-carbamimidoylphenyl)-1-carbamoyl-3-oxo-4-(2-phenylethyl)-5H-1,4-benzodiazepin-2-yl]acetic acid
PubChem CID67574558
Molecular FormulaC27H27N5O4
Molecular Weight485.54 g/mol
Exact Mass485.21
IUPAC Name2-[2-(4-carbamimidoylphenyl)-1-carbamoyl-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(N)=O)cc1
InChIInChI=1S/C27H27N5O4/c28-24(29)19-10-12-21(13-11-19)27(16-23(33)34)25(35)31(15-14-18-6-2-1-3-7-18)17-20-8-4-5-9-22(20)32(27)26(30)36/h1-13H,14-17H2,(H3,28,29)(H2,30,36)(H,33,34)
InChIKeyLCQKPDPDKRRTEO-UHFFFAOYSA-N
XLogP2.81
TPSA153.81 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 52.81
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-(methylcarbamoyl)-3-oxo-4-(2-phenylethyl)-5H-1,4-benzodiazepin-2-yl]acetic acid
CID 67719636
2-[7-[2-(4-carbamimidoylphenyl)ethynyl]-3-oxo-2-(2-phenylethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid
CID 22451845
N-(4-carbamimidoylphenyl)-N,2-dimethyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepine-8-carboxamide
CID 22451856
3-[4-[3-benzyl-1-(4-carbamimidoylphenyl)-2,4-dioxopyrrolidin-3-yl]phenyl]propanoic acid;hydrochloride
CID 18991025
2-[(3S,5S)-3-(aminomethyl)-5-(7-carbamimidoylnaphthalene-2-carbonyl)-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid
CID 139800502
2-[3-[2-[4-(4-carbamimidoylphenyl)phenyl]ethyl]-2-oxobenzimidazol-1-yl]acetic acid
CID 22098236
2-(carboxymethyl)-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1,4-benzodiazepine-1-carboxylic acid
CID 70059112
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-butyl-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid
CID 22863893
4-[[2-[2-(diaminomethylideneamino)ethyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]methyl]benzenecarboximidamide
CID 11291914
4-[[4-(4-chlorobenzoyl)-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]methyl]benzenecarboximidamide
CID 22632344

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-carbamimidoylphenyl)-1-carbamoyl-3-oxo-4-(2-phenylethyl)-5H-1,4-benzodiazepin-2-yl]acetic acid?
The IUPAC name of 2-[2-(4-carbamimidoylphenyl)-1-carbamoyl-3-oxo-4-(2-phenylethyl)-5H-1,4-benzodiazepin-2-yl]acetic acid (CID 67574558) is 2-[2-(4-carbamimidoylphenyl)-1-carbamoyl-3-oxo-4-(2-phenylethyl)-5H-1,4-benzodiazepin-2-yl]acetic acid.
What is the SMILES notation for 2-[2-(4-carbamimidoylphenyl)-1-carbamoyl-3-oxo-4-(2-phenylethyl)-5H-1,4-benzodiazepin-2-yl]acetic acid?
The canonical SMILES for 2-[2-(4-carbamimidoylphenyl)-1-carbamoyl-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(N)=O)cc1.
What is the InChIKey of 2-[2-(4-carbamimidoylphenyl)-1-carbamoyl-3-oxo-4-(2-phenylethyl)-5H-1,4-benzodiazepin-2-yl]acetic acid?
The InChIKey is LCQKPDPDKRRTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O4/c28-24(29)19-10-12-21(13-11-19)27(16-23(33)34)25(35)31(15-14-18-6-2-1-3-7-18)17-20-8-4-5-9-22(20)32(27)26(30)36/h1-13H,14-17H2,(H3,28,29)(H2,30,36)(H,33,34).
What are the key properties of 2-[2-(4-carbamimidoylphenyl)-1-carbamoyl-3-oxo-4-(2-phenylethyl)-5H-1,4-benzodiazepin-2-yl]acetic acid?
2-[2-(4-carbamimidoylphenyl)-1-carbamoyl-3-oxo-4-(2-phenylethyl)-5H-1,4-benzodiazepin-2-yl]acetic acid has a molecular weight of 485.54 g/mol, XLogP of 2.81, 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-carbamoyl-3-oxo-4-(2-phenylethyl)-5H-1,4-benzodiazepin-2-yl]acetic acid is sourced from PubChem (CID 67574558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).