(2S)-N-[(4-methoxyphenyl)methyl]-2-methyl-N'-[(7R)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanediamide

C27H27N3O4 — CID 129392013

IUPAC(2S)-N-[(4-methoxyphenyl)methyl]-2-methyl-N'-[(7R)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanediamide
SMILESCOc1ccc(CNC(=O)[C@H](C)C(=O)N[C@H]2C(=O)N(C)c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C27H27N3O4/c1-17(25(31)28-16-18-12-14-19(34-3)15-13-18)26(32)29-24-22-10-5-4-8-20(22)21-9-6-7-11-23(21)30(2)27(24)33/h4-15,17,24H,16H2,1-3H3,(H,28,31)(H,29,32)/t17-,24+/m0/s1
InChIKeyZHMQEZXUCLFHLQ-BXKMTCNYSA-N
MW457.53 g/mol
LogP3.45
Rot. Bonds6

About (2S)-N-[(4-methoxyphenyl)methyl]-2-methyl-N'-[(7R)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanediamide

(2S)-N-[(4-methoxyphenyl)methyl]-2-methyl-N'-[(7R)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanediamide (PubChem CID 129392013) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is (2S)-N-[(4-methoxyphenyl)methyl]-2-methyl-N'-[(7R)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanediamide.

Molecular Properties

Compound Name(2S)-N-[(4-methoxyphenyl)methyl]-2-methyl-N'-[(7R)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanediamide
PubChem CID129392013
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Name(2S)-N-[(4-methoxyphenyl)methyl]-2-methyl-N'-[(7R)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanediamide
SMILESCOc1ccc(CNC(=O)[C@H](C)C(=O)N[C@H]2C(=O)N(C)c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C27H27N3O4/c1-17(25(31)28-16-18-12-14-19(34-3)15-13-18)26(32)29-24-22-10-5-4-8-20(22)21-9-6-7-11-23(21)30(2)27(24)33/h4-15,17,24H,16H2,1-3H3,(H,28,31)(H,29,32)/t17-,24+/m0/s1
InChIKeyZHMQEZXUCLFHLQ-BXKMTCNYSA-N
XLogP3.45
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-[(3,5-dimethoxyphenyl)methyl]-2-methyl-N'-[(7R)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanediamide
CID 129391762
N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide
CID 69282780
(2R)-N-[(4-chlorophenyl)methyl]-2-methyl-N'-[(7R)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanediamide
CID 129362768
N-[(3-chlorophenyl)methyl]-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide
CID 10027334
2-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]propanediamide
CID 69284253
2-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-(3-propan-2-yloxypropyl)propanediamide
CID 21072538
2-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-(3,3,3-trifluoro-2-hydroxypropyl)propanediamide
CID 21072503
N-[(2,2-difluoro-3-phenylcyclopropyl)methyl]-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide
CID 21072532
[1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-(2-methoxyethyl)carbamate
CID 90908417
[(2R)-1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-propylcarbamate
CID 11315421
[(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-(cyclopropylmethyl)carbamate
CID 11774156
[1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-[(2-fluorophenyl)methyl]carbamate
CID 91441527

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-methoxyphenyl)methyl]-2-methyl-N'-[(7R)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanediamide?
The IUPAC name of (2S)-N-[(4-methoxyphenyl)methyl]-2-methyl-N'-[(7R)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanediamide (CID 129392013) is (2S)-N-[(4-methoxyphenyl)methyl]-2-methyl-N'-[(7R)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanediamide.
What is the SMILES notation for (2S)-N-[(4-methoxyphenyl)methyl]-2-methyl-N'-[(7R)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanediamide?
The canonical SMILES for (2S)-N-[(4-methoxyphenyl)methyl]-2-methyl-N'-[(7R)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanediamide is COc1ccc(CNC(=O)[C@H](C)C(=O)N[C@H]2C(=O)N(C)c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of (2S)-N-[(4-methoxyphenyl)methyl]-2-methyl-N'-[(7R)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanediamide?
The InChIKey is ZHMQEZXUCLFHLQ-BXKMTCNYSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-17(25(31)28-16-18-12-14-19(34-3)15-13-18)26(32)29-24-22-10-5-4-8-20(22)21-9-6-7-11-23(21)30(2)27(24)33/h4-15,17,24H,16H2,1-3H3,(H,28,31)(H,29,32)/t17-,24+/m0/s1.
What are the key properties of (2S)-N-[(4-methoxyphenyl)methyl]-2-methyl-N'-[(7R)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanediamide?
(2S)-N-[(4-methoxyphenyl)methyl]-2-methyl-N'-[(7R)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanediamide has a molecular weight of 457.53 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-methoxyphenyl)methyl]-2-methyl-N'-[(7R)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanediamide is sourced from PubChem (CID 129392013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).