2-[(2S)-3-oxo-4-(2-phenylethyl)-8-(2-piperazin-1-ylethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid

C26H33N5O4 — CID 57285106

IUPAC2-[(2S)-3-oxo-4-(2-phenylethyl)-8-(2-piperazin-1-ylethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
SMILESO=C(O)C[C@@H]1Nc2cc(C(=O)NCCN3CCNCC3)ccc2CN(CCc2ccccc2)C1=O
InChIInChI=1S/C26H33N5O4/c32-24(33)17-23-26(35)31(12-8-19-4-2-1-3-5-19)18-21-7-6-20(16-22(21)29-23)25(34)28-11-15-30-13-9-27-10-14-30/h1-7,16,23,27,29H,8-15,17-18H2,(H,28,34)(H,32,33)/t23-/m0/s1
InChIKeyLEGPOUVPDGWNKU-QHCPKHFHSA-N
MW479.58 g/mol
LogP1.16
Rot. Bonds9

About 2-[(2S)-3-oxo-4-(2-phenylethyl)-8-(2-piperazin-1-ylethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid

2-[(2S)-3-oxo-4-(2-phenylethyl)-8-(2-piperazin-1-ylethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid (PubChem CID 57285106) has the molecular formula C26H33N5O4 and a molecular weight of 479.58 g/mol. Its IUPAC name is 2-[(2S)-3-oxo-4-(2-phenylethyl)-8-(2-piperazin-1-ylethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-3-oxo-4-(2-phenylethyl)-8-(2-piperazin-1-ylethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
PubChem CID57285106
Molecular FormulaC26H33N5O4
Molecular Weight479.58 g/mol
Exact Mass479.25
IUPAC Name2-[(2S)-3-oxo-4-(2-phenylethyl)-8-(2-piperazin-1-ylethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
SMILESO=C(O)C[C@@H]1Nc2cc(C(=O)NCCN3CCNCC3)ccc2CN(CCc2ccccc2)C1=O
InChIInChI=1S/C26H33N5O4/c32-24(33)17-23-26(35)31(12-8-19-4-2-1-3-5-19)18-21-7-6-20(16-22(21)29-23)25(34)28-11-15-30-13-9-27-10-14-30/h1-7,16,23,27,29H,8-15,17-18H2,(H,28,34)(H,32,33)/t23-/m0/s1
InChIKeyLEGPOUVPDGWNKU-QHCPKHFHSA-N
XLogP1.16
TPSA114.01 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 51.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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-aminophenyl)methylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 21345306
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-[2-(1-methylimidazol-4-yl)ethylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate
CID 22451985
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-[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
(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
3-hydroxy-N-(2-piperazin-1-ylethyl)benzamide
CID 43600333
3-benzylsulfonyl-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119446967
3-oxo-N-(2-piperazin-1-ylethyl)-4H-1,4-benzothiazine-6-carboxamide
CID 119444793
4-chloro-3-iodo-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119449000

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3-oxo-4-(2-phenylethyl)-8-(2-piperazin-1-ylethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
The IUPAC name of 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) is 2-[(2S)-3-oxo-4-(2-phenylethyl)-8-(2-piperazin-1-ylethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-3-oxo-4-(2-phenylethyl)-8-(2-piperazin-1-ylethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S)-3-oxo-4-(2-phenylethyl)-8-(2-piperazin-1-ylethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid is O=C(O)C[C@@H]1Nc2cc(C(=O)NCCN3CCNCC3)ccc2CN(CCc2ccccc2)C1=O.
What is the InChIKey of 2-[(2S)-3-oxo-4-(2-phenylethyl)-8-(2-piperazin-1-ylethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
The InChIKey is LEGPOUVPDGWNKU-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H33N5O4/c32-24(33)17-23-26(35)31(12-8-19-4-2-1-3-5-19)18-21-7-6-20(16-22(21)29-23)25(34)28-11-15-30-13-9-27-10-14-30/h1-7,16,23,27,29H,8-15,17-18H2,(H,28,34)(H,32,33)/t23-/m0/s1.
What are the key properties of 2-[(2S)-3-oxo-4-(2-phenylethyl)-8-(2-piperazin-1-ylethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
2-[(2S)-3-oxo-4-(2-phenylethyl)-8-(2-piperazin-1-ylethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid has a molecular weight of 479.58 g/mol, XLogP of 1.16, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-3-oxo-4-(2-phenylethyl)-8-(2-piperazin-1-ylethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid is sourced from PubChem (CID 57285106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).