2-[(2R)-8-[(4-aminophenyl)methylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid

C27H28N4O4 — CID 21345306

IUPAC2-[(2R)-8-[(4-aminophenyl)methylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
SMILESNc1ccc(CNC(=O)c2ccc3c(c2)N[C@H](CC(=O)O)C(=O)N(CCc2ccccc2)C3)cc1
InChIInChI=1S/C27H28N4O4/c28-22-10-6-19(7-11-22)16-29-26(34)20-8-9-21-17-31(13-12-18-4-2-1-3-5-18)27(35)24(15-25(32)33)30-23(21)14-20/h1-11,14,24,30H,12-13,15-17,28H2,(H,29,34)(H,32,33)/t24-/m1/s1
InChIKeyHHFVVPCVJQVJFS-XMMPIXPASA-N
MW472.55 g/mol
LogP3.04
Rot. Bonds8

About 2-[(2R)-8-[(4-aminophenyl)methylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid

2-[(2R)-8-[(4-aminophenyl)methylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid (PubChem CID 21345306) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is 2-[(2R)-8-[(4-aminophenyl)methylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R)-8-[(4-aminophenyl)methylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
PubChem CID21345306
Molecular FormulaC27H28N4O4
Molecular Weight472.55 g/mol
Exact Mass472.21
IUPAC Name2-[(2R)-8-[(4-aminophenyl)methylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
SMILESNc1ccc(CNC(=O)c2ccc3c(c2)N[C@H](CC(=O)O)C(=O)N(CCc2ccccc2)C3)cc1
InChIInChI=1S/C27H28N4O4/c28-22-10-6-19(7-11-22)16-29-26(34)20-8-9-21-17-31(13-12-18-4-2-1-3-5-18)27(35)24(15-25(32)33)30-23(21)14-20/h1-11,14,24,30H,12-13,15-17,28H2,(H,29,34)(H,32,33)/t24-/m1/s1
InChIKeyHHFVVPCVJQVJFS-XMMPIXPASA-N
XLogP3.04
TPSA124.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(2R)-8-[[4-(aminomethyl)phenyl]methylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 57294253
2-[(2R)-8-[[4-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]carbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 21345314
2-[(2S)-3-oxo-4-(2-phenylethyl)-8-(2-piperazin-1-ylethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 57285106
2-[(2R)-8-[2-(1-methylimidazol-2-yl)ethylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 57112042
2-[8-[(E)-2-[4-(aminomethyl)phenyl]ethenyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 22451812
2-[8-[2-(1-methylimidazol-4-yl)ethylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate
CID 22451985
2-[4-methyl-3-oxo-8-[[4-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]phenyl]methylcarbamoyl]-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate
CID 22451769
(2S)-2-methyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepine-8-carboxylic acid
CID 70092681
4-(carboxymethyl)-3-oxo-2-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepine-8-carboxylic acid
CID 23297797
2-[4-methyl-7-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 20871404
2-[7-(1H-benzimidazol-2-ylmethylcarbamoyl)-4-(2-methoxyethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 54356220
N-benzyl-3,3-dimethyl-2-oxo-1H-indole-6-carboxamide
CID 138993218

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-8-[(4-aminophenyl)methylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
The IUPAC name of 2-[(2R)-8-[(4-aminophenyl)methylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid (CID 21345306) is 2-[(2R)-8-[(4-aminophenyl)methylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R)-8-[(4-aminophenyl)methylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
The canonical SMILES for 2-[(2R)-8-[(4-aminophenyl)methylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid is Nc1ccc(CNC(=O)c2ccc3c(c2)N[C@H](CC(=O)O)C(=O)N(CCc2ccccc2)C3)cc1.
What is the InChIKey of 2-[(2R)-8-[(4-aminophenyl)methylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
The InChIKey is HHFVVPCVJQVJFS-XMMPIXPASA-N. The full InChI is InChI=1S/C27H28N4O4/c28-22-10-6-19(7-11-22)16-29-26(34)20-8-9-21-17-31(13-12-18-4-2-1-3-5-18)27(35)24(15-25(32)33)30-23(21)14-20/h1-11,14,24,30H,12-13,15-17,28H2,(H,29,34)(H,32,33)/t24-/m1/s1.
What are the key properties of 2-[(2R)-8-[(4-aminophenyl)methylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
2-[(2R)-8-[(4-aminophenyl)methylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid has a molecular weight of 472.55 g/mol, XLogP of 3.04, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-8-[(4-aminophenyl)methylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid is sourced from PubChem (CID 21345306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).