3-[[1-(2-amino-2-oxoethyl)-8-methyl-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoylamino]benzoic acid

C27H26N4O5 — CID 67575552

IUPAC3-[[1-(2-amino-2-oxoethyl)-8-methyl-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoylamino]benzoic acid
SMILESCc1ccc2c(c1)N(CC(N)=O)C(=O)C(NC(=O)Nc1cccc(C(=O)O)c1)CC2c1ccccc1
InChIInChI=1S/C27H26N4O5/c1-16-10-11-20-21(17-6-3-2-4-7-17)14-22(25(33)31(15-24(28)32)23(20)12-16)30-27(36)29-19-9-5-8-18(13-19)26(34)35/h2-13,21-22H,14-15H2,1H3,(H2,28,32)(H,34,35)(H2,29,30,36)
InChIKeyLOLHEDVZGCNPER-UHFFFAOYSA-N
MW486.53 g/mol
LogP3.24
Rot. Bonds6

About 3-[[1-(2-amino-2-oxoethyl)-8-methyl-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoylamino]benzoic acid

3-[[1-(2-amino-2-oxoethyl)-8-methyl-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoylamino]benzoic acid (PubChem CID 67575552) has the molecular formula C27H26N4O5 and a molecular weight of 486.53 g/mol. Its IUPAC name is 3-[[1-(2-amino-2-oxoethyl)-8-methyl-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoylamino]benzoic acid.

Molecular Properties

Compound Name3-[[1-(2-amino-2-oxoethyl)-8-methyl-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoylamino]benzoic acid
PubChem CID67575552
Molecular FormulaC27H26N4O5
Molecular Weight486.53 g/mol
Exact Mass486.19
IUPAC Name3-[[1-(2-amino-2-oxoethyl)-8-methyl-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoylamino]benzoic acid
SMILESCc1ccc2c(c1)N(CC(N)=O)C(=O)C(NC(=O)Nc1cccc(C(=O)O)c1)CC2c1ccccc1
InChIInChI=1S/C27H26N4O5/c1-16-10-11-20-21(17-6-3-2-4-7-17)14-22(25(33)31(15-24(28)32)23(20)12-16)30-27(36)29-19-9-5-8-18(13-19)26(34)35/h2-13,21-22H,14-15H2,1H3,(H2,28,32)(H,34,35)(H2,29,30,36)
InChIKeyLOLHEDVZGCNPER-UHFFFAOYSA-N
XLogP3.24
TPSA141.83 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butyl-2-[8-methyl-3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
CID 54080272
2-[7-chloro-3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
CID 67872994
2-[5-(3-chlorophenyl)-3-[(3-methylphenyl)carbamoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
CID 67872548
N-tert-butyl-2-[(3R,5R)-3-[(3-chlorophenyl)carbamoylamino]-8-methyl-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
CID 10369805
N-tert-butyl-2-[(3R,5R)-3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
CID 10255357
N-tert-butyl-2-[7-methyl-3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
CID 54322593
N-tert-butyl-2-[8-chloro-3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
CID 67726362
N-(2-methylbutan-2-yl)-2-[8-methyl-5-(4-methylphenyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
CID 57323390
N-(1-methylcyclohexyl)-2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
CID 54450140
N-tert-butyl-2-[3-[(4-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
CID 15286031
2-[5-(4-chlorophenyl)-3-[[3-(dimethylamino)phenyl]carbamoylamino]-8-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(2-methylbutan-2-yl)acetamide
CID 67726091
N-tert-butyl-2-[8-chloro-3-[[3-(dimethylamino)phenyl]carbamoylamino]-5-(4-methylphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
CID 67725884

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-amino-2-oxoethyl)-8-methyl-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoylamino]benzoic acid?
The IUPAC name of 3-[[1-(2-amino-2-oxoethyl)-8-methyl-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoylamino]benzoic acid (CID 67575552) is 3-[[1-(2-amino-2-oxoethyl)-8-methyl-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoylamino]benzoic acid.
What is the SMILES notation for 3-[[1-(2-amino-2-oxoethyl)-8-methyl-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoylamino]benzoic acid?
The canonical SMILES for 3-[[1-(2-amino-2-oxoethyl)-8-methyl-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoylamino]benzoic acid is Cc1ccc2c(c1)N(CC(N)=O)C(=O)C(NC(=O)Nc1cccc(C(=O)O)c1)CC2c1ccccc1.
What is the InChIKey of 3-[[1-(2-amino-2-oxoethyl)-8-methyl-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoylamino]benzoic acid?
The InChIKey is LOLHEDVZGCNPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O5/c1-16-10-11-20-21(17-6-3-2-4-7-17)14-22(25(33)31(15-24(28)32)23(20)12-16)30-27(36)29-19-9-5-8-18(13-19)26(34)35/h2-13,21-22H,14-15H2,1H3,(H2,28,32)(H,34,35)(H2,29,30,36).
What are the key properties of 3-[[1-(2-amino-2-oxoethyl)-8-methyl-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoylamino]benzoic acid?
3-[[1-(2-amino-2-oxoethyl)-8-methyl-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoylamino]benzoic acid has a molecular weight of 486.53 g/mol, XLogP of 3.24, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-amino-2-oxoethyl)-8-methyl-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoylamino]benzoic acid is sourced from PubChem (CID 67575552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).