(2S)-2-[[2-(3-hydroxyphenyl)acetyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide

C26H25N3O4 — CID 22984374

IUPAC(2S)-2-[[2-(3-hydroxyphenyl)acetyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide
SMILESCC1C(=O)N(NC(=O)[C@H](C)NC(=O)Cc2cccc(O)c2)c2ccccc2-c2ccccc21
InChIInChI=1S/C26H25N3O4/c1-16-20-10-3-4-11-21(20)22-12-5-6-13-23(22)29(26(16)33)28-25(32)17(2)27-24(31)15-18-8-7-9-19(30)14-18/h3-14,16-17,30H,15H2,1-2H3,(H,27,31)(H,28,32)/t16?,17-/m0/s1
InChIKeyPXTSQSCKTCJGFG-DJNXLDHESA-N
MW443.50 g/mol
LogP3.29
Rot. Bonds5

About (2S)-2-[[2-(3-hydroxyphenyl)acetyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide

(2S)-2-[[2-(3-hydroxyphenyl)acetyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide (PubChem CID 22984374) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is (2S)-2-[[2-(3-hydroxyphenyl)acetyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(3-hydroxyphenyl)acetyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide
PubChem CID22984374
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Name(2S)-2-[[2-(3-hydroxyphenyl)acetyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide
SMILESCC1C(=O)N(NC(=O)[C@H](C)NC(=O)Cc2cccc(O)c2)c2ccccc2-c2ccccc21
InChIInChI=1S/C26H25N3O4/c1-16-20-10-3-4-11-21(20)22-12-5-6-13-23(22)29(26(16)33)28-25(32)17(2)27-24(31)15-18-8-7-9-19(30)14-18/h3-14,16-17,30H,15H2,1-2H3,(H,27,31)(H,28,32)/t16?,17-/m0/s1
InChIKeyPXTSQSCKTCJGFG-DJNXLDHESA-N
XLogP3.29
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3-hydroxyphenyl)acetyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide?
The IUPAC name of (2S)-2-[[2-(3-hydroxyphenyl)acetyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide (CID 22984374) is (2S)-2-[[2-(3-hydroxyphenyl)acetyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide.
What is the SMILES notation for (2S)-2-[[2-(3-hydroxyphenyl)acetyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide?
The canonical SMILES for (2S)-2-[[2-(3-hydroxyphenyl)acetyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide is CC1C(=O)N(NC(=O)[C@H](C)NC(=O)Cc2cccc(O)c2)c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-2-[[2-(3-hydroxyphenyl)acetyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide?
The InChIKey is PXTSQSCKTCJGFG-DJNXLDHESA-N. The full InChI is InChI=1S/C26H25N3O4/c1-16-20-10-3-4-11-21(20)22-12-5-6-13-23(22)29(26(16)33)28-25(32)17(2)27-24(31)15-18-8-7-9-19(30)14-18/h3-14,16-17,30H,15H2,1-2H3,(H,27,31)(H,28,32)/t16?,17-/m0/s1.
What are the key properties of (2S)-2-[[2-(3-hydroxyphenyl)acetyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide?
(2S)-2-[[2-(3-hydroxyphenyl)acetyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide has a molecular weight of 443.50 g/mol, XLogP of 3.29, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3-hydroxyphenyl)acetyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide is sourced from PubChem (CID 22984374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).