(2R)-N-[(2S)-1-(1-amino-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-1-oxopropan-2-yl]-2-hydroxy-2-phenylpropanamide

C27H27N3O4 — CID 86600403

IUPAC(2R)-N-[(2S)-1-(1-amino-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-1-oxopropan-2-yl]-2-hydroxy-2-phenylpropanamide
SMILESCC1C(=O)N(C(=O)[C@H](C)NC(=O)[C@](C)(O)c2ccccc2)c2cccc(N)c2-c2ccccc21
InChIInChI=1S/C27H27N3O4/c1-16-19-12-7-8-13-20(19)23-21(28)14-9-15-22(23)30(24(16)31)25(32)17(2)29-26(33)27(3,34)18-10-5-4-6-11-18/h4-17,34H,28H2,1-3H3,(H,29,33)/t16?,17-,27+/m0/s1
InChIKeyXXENRQCUTPHICS-LQHOODPOSA-N
MW457.53 g/mol
LogP3.32
Rot. Bonds4

About (2R)-N-[(2S)-1-(1-amino-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-1-oxopropan-2-yl]-2-hydroxy-2-phenylpropanamide

(2R)-N-[(2S)-1-(1-amino-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-1-oxopropan-2-yl]-2-hydroxy-2-phenylpropanamide (PubChem CID 86600403) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-(1-amino-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-1-oxopropan-2-yl]-2-hydroxy-2-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-1-(1-amino-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-1-oxopropan-2-yl]-2-hydroxy-2-phenylpropanamide
PubChem CID86600403
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Name(2R)-N-[(2S)-1-(1-amino-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-1-oxopropan-2-yl]-2-hydroxy-2-phenylpropanamide
SMILESCC1C(=O)N(C(=O)[C@H](C)NC(=O)[C@](C)(O)c2ccccc2)c2cccc(N)c2-c2ccccc21
InChIInChI=1S/C27H27N3O4/c1-16-19-12-7-8-13-20(19)23-21(28)14-9-15-22(23)30(24(16)31)25(32)17(2)29-26(33)27(3,34)18-10-5-4-6-11-18/h4-17,34H,28H2,1-3H3,(H,29,33)/t16?,17-,27+/m0/s1
InChIKeyXXENRQCUTPHICS-LQHOODPOSA-N
XLogP3.32
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-(1-amino-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-1-oxopropan-2-yl]-2-hydroxy-2-phenylpropanamide?
The IUPAC name of (2R)-N-[(2S)-1-(1-amino-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-1-oxopropan-2-yl]-2-hydroxy-2-phenylpropanamide (CID 86600403) is (2R)-N-[(2S)-1-(1-amino-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-1-oxopropan-2-yl]-2-hydroxy-2-phenylpropanamide.
What is the SMILES notation for (2R)-N-[(2S)-1-(1-amino-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-1-oxopropan-2-yl]-2-hydroxy-2-phenylpropanamide?
The canonical SMILES for (2R)-N-[(2S)-1-(1-amino-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-1-oxopropan-2-yl]-2-hydroxy-2-phenylpropanamide is CC1C(=O)N(C(=O)[C@H](C)NC(=O)[C@](C)(O)c2ccccc2)c2cccc(N)c2-c2ccccc21.
What is the InChIKey of (2R)-N-[(2S)-1-(1-amino-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-1-oxopropan-2-yl]-2-hydroxy-2-phenylpropanamide?
The InChIKey is XXENRQCUTPHICS-LQHOODPOSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-16-19-12-7-8-13-20(19)23-21(28)14-9-15-22(23)30(24(16)31)25(32)17(2)29-26(33)27(3,34)18-10-5-4-6-11-18/h4-17,34H,28H2,1-3H3,(H,29,33)/t16?,17-,27+/m0/s1.
What are the key properties of (2R)-N-[(2S)-1-(1-amino-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-1-oxopropan-2-yl]-2-hydroxy-2-phenylpropanamide?
(2R)-N-[(2S)-1-(1-amino-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-1-oxopropan-2-yl]-2-hydroxy-2-phenylpropanamide has a molecular weight of 457.53 g/mol, XLogP of 3.32, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-1-(1-amino-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-1-oxopropan-2-yl]-2-hydroxy-2-phenylpropanamide is sourced from PubChem (CID 86600403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).