2-[4-[[(3R)-3-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzamide

C27H28N4O4 — CID 18651490

IUPAC2-[4-[[(3R)-3-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzamide
SMILESNC(=O)c1ccccc1-c1ccc(CN2C(=O)[C@H](NC(=O)[C@H](N)CO)CCc3ccccc32)cc1
InChIInChI=1S/C27H28N4O4/c28-22(16-32)26(34)30-23-14-13-19-5-1-4-8-24(19)31(27(23)35)15-17-9-11-18(12-10-17)20-6-2-3-7-21(20)25(29)33/h1-12,22-23,32H,13-16,28H2,(H2,29,33)(H,30,34)/t22-,23-/m1/s1
InChIKeyJSNSUKQYLNCKCR-DHIUTWEWSA-N
MW472.55 g/mol
LogP1.74
Rot. Bonds7

About 2-[4-[[(3R)-3-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzamide

2-[4-[[(3R)-3-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzamide (PubChem CID 18651490) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is 2-[4-[[(3R)-3-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzamide.

Molecular Properties

Compound Name2-[4-[[(3R)-3-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzamide
PubChem CID18651490
Molecular FormulaC27H28N4O4
Molecular Weight472.55 g/mol
Exact Mass472.21
IUPAC Name2-[4-[[(3R)-3-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzamide
SMILESNC(=O)c1ccccc1-c1ccc(CN2C(=O)[C@H](NC(=O)[C@H](N)CO)CCc3ccccc32)cc1
InChIInChI=1S/C27H28N4O4/c28-22(16-32)26(34)30-23-14-13-19-5-1-4-8-24(19)31(27(23)35)15-17-9-11-18(12-10-17)20-6-2-3-7-21(20)25(29)33/h1-12,22-23,32H,13-16,28H2,(H2,29,33)(H,30,34)/t22-,23-/m1/s1
InChIKeyJSNSUKQYLNCKCR-DHIUTWEWSA-N
XLogP1.74
TPSA138.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 51.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[(3R)-3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzamide
CID 15234114
tert-butyl N-[1-[[(3R)-1-[[4-(2-carbamoylphenyl)phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 18651492
tert-butyl N-[4-[[1-[[4-(2-carbamoylphenyl)phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate
CID 19025556
(2R)-2-amino-3-methyl-N-[(3R)-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide
CID 18651387
2-amino-3-methyl-N-[(3R)-2-oxo-1-[[4-[2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide
CID 139681329
(5S)-2-amino-5,6-dihydroxy-N-[(3R)-1-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3,3-dimethylhexanamide
CID 70191727
2-amino-3-methyl-N-[(3R)-2-oxo-1-[[4-[2-(5-oxo-4H-1,2,4-triazol-1-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide
CID 139681334
tert-butyl 2-[4-[[3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzoate
CID 67811559
2-[4-[[3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]-N,N-diethylbenzamide
CID 19025572
2-[4-[[3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]-N-benzylbenzamide
CID 19025564
1-amino-N-[2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]cyclohexane-1-carboxamide
CID 19025557
3-amino-3-methyl-N-[(3R)-2-oxo-1-[[4-(2-sulfamoylphenyl)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide
CID 15293945

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3R)-3-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzamide?
The IUPAC name of 2-[4-[[(3R)-3-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzamide (CID 18651490) is 2-[4-[[(3R)-3-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzamide.
What is the SMILES notation for 2-[4-[[(3R)-3-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzamide?
The canonical SMILES for 2-[4-[[(3R)-3-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzamide is NC(=O)c1ccccc1-c1ccc(CN2C(=O)[C@H](NC(=O)[C@H](N)CO)CCc3ccccc32)cc1.
What is the InChIKey of 2-[4-[[(3R)-3-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzamide?
The InChIKey is JSNSUKQYLNCKCR-DHIUTWEWSA-N. The full InChI is InChI=1S/C27H28N4O4/c28-22(16-32)26(34)30-23-14-13-19-5-1-4-8-24(19)31(27(23)35)15-17-9-11-18(12-10-17)20-6-2-3-7-21(20)25(29)33/h1-12,22-23,32H,13-16,28H2,(H2,29,33)(H,30,34)/t22-,23-/m1/s1.
What are the key properties of 2-[4-[[(3R)-3-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzamide?
2-[4-[[(3R)-3-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzamide has a molecular weight of 472.55 g/mol, XLogP of 1.74, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3R)-3-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzamide is sourced from PubChem (CID 18651490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).