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

C24H29N3O3 — CID 22984379

IUPAC3-methyl-N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]pentanamide
SMILESCCC(C)CC(=O)N[C@@H](C)C(=O)NN1C(=O)C(C)c2ccccc2-c2ccccc21
InChIInChI=1S/C24H29N3O3/c1-5-15(2)14-22(28)25-17(4)23(29)26-27-21-13-9-8-12-20(21)19-11-7-6-10-18(19)16(3)24(27)30/h6-13,15-17H,5,14H2,1-4H3,(H,25,28)(H,26,29)/t15?,16?,17-/m0/s1
InChIKeyKGXFQNGJAUSFHB-JCYILVPMSA-N
MW407.51 g/mol
LogP3.78
Rot. Bonds6

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

3-methyl-N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]pentanamide (PubChem CID 22984379) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is 3-methyl-N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]pentanamide.

Molecular Properties

Compound Name3-methyl-N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]pentanamide
PubChem CID22984379
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name3-methyl-N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]pentanamide
SMILESCCC(C)CC(=O)N[C@@H](C)C(=O)NN1C(=O)C(C)c2ccccc2-c2ccccc21
InChIInChI=1S/C24H29N3O3/c1-5-15(2)14-22(28)25-17(4)23(29)26-27-21-13-9-8-12-20(21)19-11-7-6-10-18(19)16(3)24(27)30/h6-13,15-17H,5,14H2,1-4H3,(H,25,28)(H,26,29)/t15?,16?,17-/m0/s1
InChIKeyKGXFQNGJAUSFHB-JCYILVPMSA-N
XLogP3.78
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]pentanamide?
The IUPAC name of 3-methyl-N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]pentanamide (CID 22984379) is 3-methyl-N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]pentanamide.
What is the SMILES notation for 3-methyl-N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]pentanamide?
The canonical SMILES for 3-methyl-N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]pentanamide is CCC(C)CC(=O)N[C@@H](C)C(=O)NN1C(=O)C(C)c2ccccc2-c2ccccc21.
What is the InChIKey of 3-methyl-N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]pentanamide?
The InChIKey is KGXFQNGJAUSFHB-JCYILVPMSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-5-15(2)14-22(28)25-17(4)23(29)26-27-21-13-9-8-12-20(21)19-11-7-6-10-18(19)16(3)24(27)30/h6-13,15-17H,5,14H2,1-4H3,(H,25,28)(H,26,29)/t15?,16?,17-/m0/s1.
What are the key properties of 3-methyl-N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]pentanamide?
3-methyl-N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]pentanamide has a molecular weight of 407.51 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]pentanamide is sourced from PubChem (CID 22984379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).