N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]-4-oxo-4-phenylbutanamide

C28H27N3O4 — CID 22984365

IUPACN-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]-4-oxo-4-phenylbutanamide
SMILESCC1C(=O)N(NC(=O)[C@H](C)NC(=O)CCC(=O)c2ccccc2)c2ccccc2-c2ccccc21
InChIInChI=1S/C28H27N3O4/c1-18-21-12-6-7-13-22(21)23-14-8-9-15-24(23)31(28(18)35)30-27(34)19(2)29-26(33)17-16-25(32)20-10-4-3-5-11-20/h3-15,18-19H,16-17H2,1-2H3,(H,29,33)(H,30,34)/t18?,19-/m0/s1
InChIKeyAYYUWGRLVATPCJ-GGYWPGCISA-N
MW469.54 g/mol
LogP4.00
Rot. Bonds7

About N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]-4-oxo-4-phenylbutanamide

N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]-4-oxo-4-phenylbutanamide (PubChem CID 22984365) has the molecular formula C28H27N3O4 and a molecular weight of 469.54 g/mol. Its IUPAC name is N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]-4-oxo-4-phenylbutanamide.

Molecular Properties

Compound NameN-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]-4-oxo-4-phenylbutanamide
PubChem CID22984365
Molecular FormulaC28H27N3O4
Molecular Weight469.54 g/mol
Exact Mass469.20
IUPAC NameN-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]-4-oxo-4-phenylbutanamide
SMILESCC1C(=O)N(NC(=O)[C@H](C)NC(=O)CCC(=O)c2ccccc2)c2ccccc2-c2ccccc21
InChIInChI=1S/C28H27N3O4/c1-18-21-12-6-7-13-22(21)23-14-8-9-15-24(23)31(28(18)35)30-27(34)19(2)29-26(33)17-16-25(32)20-10-4-3-5-11-20/h3-15,18-19H,16-17H2,1-2H3,(H,29,33)(H,30,34)/t18?,19-/m0/s1
InChIKeyAYYUWGRLVATPCJ-GGYWPGCISA-N
XLogP4.00
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]-4-oxo-4-phenylbutanamide?
The IUPAC name of N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]-4-oxo-4-phenylbutanamide (CID 22984365) is N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]-4-oxo-4-phenylbutanamide.
What is the SMILES notation for N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]-4-oxo-4-phenylbutanamide?
The canonical SMILES for N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]-4-oxo-4-phenylbutanamide is CC1C(=O)N(NC(=O)[C@H](C)NC(=O)CCC(=O)c2ccccc2)c2ccccc2-c2ccccc21.
What is the InChIKey of N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]-4-oxo-4-phenylbutanamide?
The InChIKey is AYYUWGRLVATPCJ-GGYWPGCISA-N. The full InChI is InChI=1S/C28H27N3O4/c1-18-21-12-6-7-13-22(21)23-14-8-9-15-24(23)31(28(18)35)30-27(34)19(2)29-26(33)17-16-25(32)20-10-4-3-5-11-20/h3-15,18-19H,16-17H2,1-2H3,(H,29,33)(H,30,34)/t18?,19-/m0/s1.
What are the key properties of N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]-4-oxo-4-phenylbutanamide?
N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]-4-oxo-4-phenylbutanamide has a molecular weight of 469.54 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]-4-oxo-4-phenylbutanamide is sourced from PubChem (CID 22984365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).