(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methyl-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)butanamide

C28H27F2N3O3 — CID 10117313

IUPAC(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methyl-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)butanamide
SMILESCC1C(=O)N(NC(=O)[C@@H](NC(=O)Cc2cc(F)cc(F)c2)C(C)C)c2ccccc2-c2ccccc21
InChIInChI=1S/C28H27F2N3O3/c1-16(2)26(31-25(34)14-18-12-19(29)15-20(30)13-18)27(35)32-33-24-11-7-6-10-23(24)22-9-5-4-8-21(22)17(3)28(33)36/h4-13,15-17,26H,14H2,1-3H3,(H,31,34)(H,32,35)/t17?,26-/m0/s1
InChIKeyIMFKQLPXJBMWQX-KKFPZRRJSA-N
MW491.54 g/mol
LogP4.50
Rot. Bonds6

About (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methyl-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)butanamide

(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methyl-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)butanamide (PubChem CID 10117313) has the molecular formula C28H27F2N3O3 and a molecular weight of 491.54 g/mol. Its IUPAC name is (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methyl-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)butanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methyl-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)butanamide
PubChem CID10117313
Molecular FormulaC28H27F2N3O3
Molecular Weight491.54 g/mol
Exact Mass491.20
IUPAC Name(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methyl-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)butanamide
SMILESCC1C(=O)N(NC(=O)[C@@H](NC(=O)Cc2cc(F)cc(F)c2)C(C)C)c2ccccc2-c2ccccc21
InChIInChI=1S/C28H27F2N3O3/c1-16(2)26(31-25(34)14-18-12-19(29)15-20(30)13-18)27(35)32-33-24-11-7-6-10-23(24)22-9-5-4-8-21(22)17(3)28(33)36/h4-13,15-17,26H,14H2,1-3H3,(H,31,34)(H,32,35)/t17?,26-/m0/s1
InChIKeyIMFKQLPXJBMWQX-KKFPZRRJSA-N
XLogP4.50
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methyl-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)butanamide?
The IUPAC name of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methyl-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)butanamide (CID 10117313) is (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methyl-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)butanamide.
What is the SMILES notation for (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methyl-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)butanamide?
The canonical SMILES for (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methyl-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)butanamide is CC1C(=O)N(NC(=O)[C@@H](NC(=O)Cc2cc(F)cc(F)c2)C(C)C)c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methyl-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)butanamide?
The InChIKey is IMFKQLPXJBMWQX-KKFPZRRJSA-N. The full InChI is InChI=1S/C28H27F2N3O3/c1-16(2)26(31-25(34)14-18-12-19(29)15-20(30)13-18)27(35)32-33-24-11-7-6-10-23(24)22-9-5-4-8-21(22)17(3)28(33)36/h4-13,15-17,26H,14H2,1-3H3,(H,31,34)(H,32,35)/t17?,26-/m0/s1.
What are the key properties of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methyl-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)butanamide?
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methyl-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)butanamide has a molecular weight of 491.54 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methyl-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)butanamide is sourced from PubChem (CID 10117313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).