2-[(4R)-7-[(4-cyanophenyl)-methylcarbamoyl]-3-oxo-2-(2-phenylethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid

C29H27N3O4 — CID 70094305

IUPAC2-[(4R)-7-[(4-cyanophenyl)-methylcarbamoyl]-3-oxo-2-(2-phenylethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid
SMILESCN(C(=O)c1ccc2c(c1)C[C@H](CC(=O)O)C(=O)N(CCc1ccccc1)C2)c1ccc(C#N)cc1
InChIInChI=1S/C29H27N3O4/c1-31(26-11-7-21(18-30)8-12-26)28(35)22-9-10-23-19-32(14-13-20-5-3-2-4-6-20)29(36)25(17-27(33)34)16-24(23)15-22/h2-12,15,25H,13-14,16-17,19H2,1H3,(H,33,34)/t25-/m1/s1
InChIKeyCOARLMFGIBQGJS-RUZDIDTESA-N
MW481.55 g/mol
LogP4.05
Rot. Bonds7

About 2-[(4R)-7-[(4-cyanophenyl)-methylcarbamoyl]-3-oxo-2-(2-phenylethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid

2-[(4R)-7-[(4-cyanophenyl)-methylcarbamoyl]-3-oxo-2-(2-phenylethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid (PubChem CID 70094305) has the molecular formula C29H27N3O4 and a molecular weight of 481.55 g/mol. Its IUPAC name is 2-[(4R)-7-[(4-cyanophenyl)-methylcarbamoyl]-3-oxo-2-(2-phenylethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(4R)-7-[(4-cyanophenyl)-methylcarbamoyl]-3-oxo-2-(2-phenylethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid
PubChem CID70094305
Molecular FormulaC29H27N3O4
Molecular Weight481.55 g/mol
Exact Mass481.20
IUPAC Name2-[(4R)-7-[(4-cyanophenyl)-methylcarbamoyl]-3-oxo-2-(2-phenylethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid
SMILESCN(C(=O)c1ccc2c(c1)C[C@H](CC(=O)O)C(=O)N(CCc1ccccc1)C2)c1ccc(C#N)cc1
InChIInChI=1S/C29H27N3O4/c1-31(26-11-7-21(18-30)8-12-26)28(35)22-9-10-23-19-32(14-13-20-5-3-2-4-6-20)29(36)25(17-27(33)34)16-24(23)15-22/h2-12,15,25H,13-14,16-17,19H2,1H3,(H,33,34)/t25-/m1/s1
InChIKeyCOARLMFGIBQGJS-RUZDIDTESA-N
XLogP4.05
TPSA101.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-7-[(4-cyanophenyl)-methylcarbamoyl]-3-oxo-2-(2-phenylethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid?
The IUPAC name of 2-[(4R)-7-[(4-cyanophenyl)-methylcarbamoyl]-3-oxo-2-(2-phenylethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid (CID 70094305) is 2-[(4R)-7-[(4-cyanophenyl)-methylcarbamoyl]-3-oxo-2-(2-phenylethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid.
What is the SMILES notation for 2-[(4R)-7-[(4-cyanophenyl)-methylcarbamoyl]-3-oxo-2-(2-phenylethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid?
The canonical SMILES for 2-[(4R)-7-[(4-cyanophenyl)-methylcarbamoyl]-3-oxo-2-(2-phenylethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid is CN(C(=O)c1ccc2c(c1)C[C@H](CC(=O)O)C(=O)N(CCc1ccccc1)C2)c1ccc(C#N)cc1.
What is the InChIKey of 2-[(4R)-7-[(4-cyanophenyl)-methylcarbamoyl]-3-oxo-2-(2-phenylethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid?
The InChIKey is COARLMFGIBQGJS-RUZDIDTESA-N. The full InChI is InChI=1S/C29H27N3O4/c1-31(26-11-7-21(18-30)8-12-26)28(35)22-9-10-23-19-32(14-13-20-5-3-2-4-6-20)29(36)25(17-27(33)34)16-24(23)15-22/h2-12,15,25H,13-14,16-17,19H2,1H3,(H,33,34)/t25-/m1/s1.
What are the key properties of 2-[(4R)-7-[(4-cyanophenyl)-methylcarbamoyl]-3-oxo-2-(2-phenylethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid?
2-[(4R)-7-[(4-cyanophenyl)-methylcarbamoyl]-3-oxo-2-(2-phenylethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid has a molecular weight of 481.55 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-7-[(4-cyanophenyl)-methylcarbamoyl]-3-oxo-2-(2-phenylethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid is sourced from PubChem (CID 70094305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).