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

C23H29N3O3 — CID 20578884

IUPAC(2S)-2-[[(2S)-2-hydroxy-3-methylbutyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide
SMILESCC1C(=O)N(NC(=O)[C@H](C)NC[C@@H](O)C(C)C)c2ccccc2-c2ccccc21
InChIInChI=1S/C23H29N3O3/c1-14(2)21(27)13-24-16(4)22(28)25-26-20-12-8-7-11-19(20)18-10-6-5-9-17(18)15(3)23(26)29/h5-12,14-16,21,24,27H,13H2,1-4H3,(H,25,28)/t15?,16-,21+/m0/s1
InChIKeyOEYYPWMFJPKTKP-XLHBHFNASA-N
MW395.50 g/mol
LogP2.83
Rot. Bonds6

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

(2S)-2-[[(2S)-2-hydroxy-3-methylbutyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide (PubChem CID 20578884) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-hydroxy-3-methylbutyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-hydroxy-3-methylbutyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide
PubChem CID20578884
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name(2S)-2-[[(2S)-2-hydroxy-3-methylbutyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide
SMILESCC1C(=O)N(NC(=O)[C@H](C)NC[C@@H](O)C(C)C)c2ccccc2-c2ccccc21
InChIInChI=1S/C23H29N3O3/c1-14(2)21(27)13-24-16(4)22(28)25-26-20-12-8-7-11-19(20)18-10-6-5-9-17(18)15(3)23(26)29/h5-12,14-16,21,24,27H,13H2,1-4H3,(H,25,28)/t15?,16-,21+/m0/s1
InChIKeyOEYYPWMFJPKTKP-XLHBHFNASA-N
XLogP2.83
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-hydroxy-3-methylbutyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide?
The IUPAC name of (2S)-2-[[(2S)-2-hydroxy-3-methylbutyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide (CID 20578884) is (2S)-2-[[(2S)-2-hydroxy-3-methylbutyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-hydroxy-3-methylbutyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-hydroxy-3-methylbutyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide is CC1C(=O)N(NC(=O)[C@H](C)NC[C@@H](O)C(C)C)c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-2-[[(2S)-2-hydroxy-3-methylbutyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide?
The InChIKey is OEYYPWMFJPKTKP-XLHBHFNASA-N. The full InChI is InChI=1S/C23H29N3O3/c1-14(2)21(27)13-24-16(4)22(28)25-26-20-12-8-7-11-19(20)18-10-6-5-9-17(18)15(3)23(26)29/h5-12,14-16,21,24,27H,13H2,1-4H3,(H,25,28)/t15?,16-,21+/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-hydroxy-3-methylbutyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide?
(2S)-2-[[(2S)-2-hydroxy-3-methylbutyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide has a molecular weight of 395.50 g/mol, XLogP of 2.83, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-hydroxy-3-methylbutyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide is sourced from PubChem (CID 20578884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).