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

C25H31N3O3 — CID 20589535

IUPAC2-methyl-N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]hexanamide
SMILESCCCCC(C)C(=O)N[C@@H](C)C(=O)NN1C(=O)C(C)c2ccccc2-c2ccccc21
InChIInChI=1S/C25H31N3O3/c1-5-6-11-16(2)23(29)26-18(4)24(30)27-28-22-15-10-9-14-21(22)20-13-8-7-12-19(20)17(3)25(28)31/h7-10,12-18H,5-6,11H2,1-4H3,(H,26,29)(H,27,30)/t16?,17?,18-/m0/s1
InChIKeyZDSJMUVPDMVCEP-ABHNRTSZSA-N
MW421.54 g/mol
LogP4.17
Rot. Bonds7

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

2-methyl-N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]hexanamide (PubChem CID 20589535) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is 2-methyl-N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]hexanamide.

Molecular Properties

Compound Name2-methyl-N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]hexanamide
PubChem CID20589535
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name2-methyl-N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]hexanamide
SMILESCCCCC(C)C(=O)N[C@@H](C)C(=O)NN1C(=O)C(C)c2ccccc2-c2ccccc21
InChIInChI=1S/C25H31N3O3/c1-5-6-11-16(2)23(29)26-18(4)24(30)27-28-22-15-10-9-14-21(22)20-13-8-7-12-19(20)17(3)25(28)31/h7-10,12-18H,5-6,11H2,1-4H3,(H,26,29)(H,27,30)/t16?,17?,18-/m0/s1
InChIKeyZDSJMUVPDMVCEP-ABHNRTSZSA-N
XLogP4.17
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]hexanamide?
The IUPAC name of 2-methyl-N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]hexanamide (CID 20589535) is 2-methyl-N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]hexanamide.
What is the SMILES notation for 2-methyl-N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]hexanamide?
The canonical SMILES for 2-methyl-N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]hexanamide is CCCCC(C)C(=O)N[C@@H](C)C(=O)NN1C(=O)C(C)c2ccccc2-c2ccccc21.
What is the InChIKey of 2-methyl-N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]hexanamide?
The InChIKey is ZDSJMUVPDMVCEP-ABHNRTSZSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-5-6-11-16(2)23(29)26-18(4)24(30)27-28-22-15-10-9-14-21(22)20-13-8-7-12-19(20)17(3)25(28)31/h7-10,12-18H,5-6,11H2,1-4H3,(H,26,29)(H,27,30)/t16?,17?,18-/m0/s1.
What are the key properties of 2-methyl-N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]hexanamide?
2-methyl-N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]hexanamide has a molecular weight of 421.54 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]hexanamide is sourced from PubChem (CID 20589535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).