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

C27H27N3O4 — CID 11374519

IUPAC[(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-benzyl-N-methylcarbamate
SMILESC[C@H](OC(=O)N(C)Cc1ccccc1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIInChI=1S/C27H27N3O4/c1-18(34-27(33)29(2)17-19-11-5-4-6-12-19)25(31)28-24-22-15-8-7-13-20(22)21-14-9-10-16-23(21)30(3)26(24)32/h4-16,18,24H,17H2,1-3H3,(H,28,31)/t18-,24?/m0/s1
InChIKeyZPASOMWWCFCJAA-VEXWJQHLSA-N
MW457.53 g/mol
LogP4.14
Rot. Bonds5

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

[(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-benzyl-N-methylcarbamate (PubChem CID 11374519) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is [(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-benzyl-N-methylcarbamate.

Molecular Properties

Compound Name[(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-benzyl-N-methylcarbamate
PubChem CID11374519
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Name[(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-benzyl-N-methylcarbamate
SMILESC[C@H](OC(=O)N(C)Cc1ccccc1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIInChI=1S/C27H27N3O4/c1-18(34-27(33)29(2)17-19-11-5-4-6-12-19)25(31)28-24-22-15-8-7-13-20(22)21-14-9-10-16-23(21)30(3)26(24)32/h4-16,18,24H,17H2,1-3H3,(H,28,31)/t18-,24?/m0/s1
InChIKeyZPASOMWWCFCJAA-VEXWJQHLSA-N
XLogP4.14
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(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-methoxyethyl)carbamate
CID 90908417
[(2S)-1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-(2-methoxyethyl)carbamate
CID 91409946
[(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-(2,2,3,3,3-pentafluoropropyl)carbamate
CID 11431689
[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
[(2S)-1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-(3,3,4,4,5,5,6,6,6-nonafluoro-2-hydroxyhexyl)carbamate
CID 11192832
5-methyl-3-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)carbamoyl]hexanoic acid
CID 142005649
(2S)-N-[(4-methoxyphenyl)methyl]-2-methyl-N'-[(7R)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanediamide
CID 129392013
(2R)-N-[(4-chlorophenyl)methyl]-2-methyl-N'-[(7R)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanediamide
CID 129362768
2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)butanamide
CID 10480777
(2R)-N-[(3,5-dimethoxyphenyl)methyl]-2-methyl-N'-[(7R)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanediamide
CID 129391762

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-benzyl-N-methylcarbamate?
The IUPAC name of [(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-benzyl-N-methylcarbamate (CID 11374519) is [(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-benzyl-N-methylcarbamate.
What is the SMILES notation for [(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-benzyl-N-methylcarbamate?
The canonical SMILES for [(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-benzyl-N-methylcarbamate is C[C@H](OC(=O)N(C)Cc1ccccc1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21.
What is the InChIKey of [(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-benzyl-N-methylcarbamate?
The InChIKey is ZPASOMWWCFCJAA-VEXWJQHLSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-18(34-27(33)29(2)17-19-11-5-4-6-12-19)25(31)28-24-22-15-8-7-13-20(22)21-14-9-10-16-23(21)30(3)26(24)32/h4-16,18,24H,17H2,1-3H3,(H,28,31)/t18-,24?/m0/s1.
What are the key properties of [(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-benzyl-N-methylcarbamate?
[(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-benzyl-N-methylcarbamate has a molecular weight of 457.53 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-benzyl-N-methylcarbamate is sourced from PubChem (CID 11374519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).