(2S)-2-[[2-(2-hydroxyphenoxy)acetyl]amino]-N-(6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl)propanamide

C25H23N3O5 — CID 10114458

IUPAC(2S)-2-[[2-(2-hydroxyphenoxy)acetyl]amino]-N-(6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl)propanamide
SMILESC[C@H](NC(=O)COc1ccccc1O)C(=O)NC1C(=O)Nc2ccccc2-c2ccccc21
InChIInChI=1S/C25H23N3O5/c1-15(26-22(30)14-33-21-13-7-6-12-20(21)29)24(31)28-23-18-10-3-2-8-16(18)17-9-4-5-11-19(17)27-25(23)32/h2-13,15,23,29H,14H2,1H3,(H,26,30)(H,27,32)(H,28,31)/t15-,23?/m0/s1
InChIKeyVCPSKQGVUFTWHA-NGMICRHFSA-N
MW445.48 g/mol
LogP2.75
Rot. Bonds6

About (2S)-2-[[2-(2-hydroxyphenoxy)acetyl]amino]-N-(6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl)propanamide

(2S)-2-[[2-(2-hydroxyphenoxy)acetyl]amino]-N-(6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl)propanamide (PubChem CID 10114458) has the molecular formula C25H23N3O5 and a molecular weight of 445.48 g/mol. Its IUPAC name is (2S)-2-[[2-(2-hydroxyphenoxy)acetyl]amino]-N-(6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(2-hydroxyphenoxy)acetyl]amino]-N-(6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl)propanamide
PubChem CID10114458
Molecular FormulaC25H23N3O5
Molecular Weight445.48 g/mol
Exact Mass445.16
IUPAC Name(2S)-2-[[2-(2-hydroxyphenoxy)acetyl]amino]-N-(6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl)propanamide
SMILESC[C@H](NC(=O)COc1ccccc1O)C(=O)NC1C(=O)Nc2ccccc2-c2ccccc21
InChIInChI=1S/C25H23N3O5/c1-15(26-22(30)14-33-21-13-7-6-12-20(21)29)24(31)28-23-18-10-3-2-8-16(18)17-9-4-5-11-19(17)27-25(23)32/h2-13,15,23,29H,14H2,1H3,(H,26,30)(H,27,32)(H,28,31)/t15-,23?/m0/s1
InChIKeyVCPSKQGVUFTWHA-NGMICRHFSA-N
XLogP2.75
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-hydroxyphenoxy)acetyl]amino]-N-(6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl)propanamide?
The IUPAC name of (2S)-2-[[2-(2-hydroxyphenoxy)acetyl]amino]-N-(6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl)propanamide (CID 10114458) is (2S)-2-[[2-(2-hydroxyphenoxy)acetyl]amino]-N-(6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl)propanamide.
What is the SMILES notation for (2S)-2-[[2-(2-hydroxyphenoxy)acetyl]amino]-N-(6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl)propanamide?
The canonical SMILES for (2S)-2-[[2-(2-hydroxyphenoxy)acetyl]amino]-N-(6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl)propanamide is C[C@H](NC(=O)COc1ccccc1O)C(=O)NC1C(=O)Nc2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-2-[[2-(2-hydroxyphenoxy)acetyl]amino]-N-(6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl)propanamide?
The InChIKey is VCPSKQGVUFTWHA-NGMICRHFSA-N. The full InChI is InChI=1S/C25H23N3O5/c1-15(26-22(30)14-33-21-13-7-6-12-20(21)29)24(31)28-23-18-10-3-2-8-16(18)17-9-4-5-11-19(17)27-25(23)32/h2-13,15,23,29H,14H2,1H3,(H,26,30)(H,27,32)(H,28,31)/t15-,23?/m0/s1.
What are the key properties of (2S)-2-[[2-(2-hydroxyphenoxy)acetyl]amino]-N-(6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl)propanamide?
(2S)-2-[[2-(2-hydroxyphenoxy)acetyl]amino]-N-(6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl)propanamide has a molecular weight of 445.48 g/mol, XLogP of 2.75, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-hydroxyphenoxy)acetyl]amino]-N-(6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl)propanamide is sourced from PubChem (CID 10114458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).