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

C28H27F2N3O4 — CID 10152414

IUPAC(2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]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)[C@@H](O)c2cc(F)cc(F)c2)C(C)C)c2ccccc2-c2ccccc21
InChIInChI=1S/C28H27F2N3O4/c1-15(2)24(31-27(36)25(34)17-12-18(29)14-19(30)13-17)26(35)32-33-23-11-7-6-10-22(23)21-9-5-4-8-20(21)16(3)28(33)37/h4-16,24-25,34H,1-3H3,(H,31,36)(H,32,35)/t16?,24-,25-/m0/s1
InChIKeyUXYFCGUTTJUJSG-MRWMTASISA-N
MW507.54 g/mol
LogP3.99
Rot. Bonds6

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

(2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-3-methyl-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)butanamide (PubChem CID 10152414) has the molecular formula C28H27F2N3O4 and a molecular weight of 507.54 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-3-methyl-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)butanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-3-methyl-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)butanamide
PubChem CID10152414
Molecular FormulaC28H27F2N3O4
Molecular Weight507.54 g/mol
Exact Mass507.20
IUPAC Name(2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]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)[C@@H](O)c2cc(F)cc(F)c2)C(C)C)c2ccccc2-c2ccccc21
InChIInChI=1S/C28H27F2N3O4/c1-15(2)24(31-27(36)25(34)17-12-18(29)14-19(30)13-17)26(35)32-33-23-11-7-6-10-22(23)21-9-5-4-8-20(21)16(3)28(33)37/h4-16,24-25,34H,1-3H3,(H,31,36)(H,32,35)/t16?,24-,25-/m0/s1
InChIKeyUXYFCGUTTJUJSG-MRWMTASISA-N
XLogP3.99
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.54
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-3-methyl-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)butanamide?
The IUPAC name of (2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-3-methyl-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)butanamide (CID 10152414) is (2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-3-methyl-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)butanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-3-methyl-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)butanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]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)[C@@H](O)c2cc(F)cc(F)c2)C(C)C)c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-3-methyl-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)butanamide?
The InChIKey is UXYFCGUTTJUJSG-MRWMTASISA-N. The full InChI is InChI=1S/C28H27F2N3O4/c1-15(2)24(31-27(36)25(34)17-12-18(29)14-19(30)13-17)26(35)32-33-23-11-7-6-10-22(23)21-9-5-4-8-20(21)16(3)28(33)37/h4-16,24-25,34H,1-3H3,(H,31,36)(H,32,35)/t16?,24-,25-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-3-methyl-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)butanamide?
(2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-3-methyl-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)butanamide has a molecular weight of 507.54 g/mol, XLogP of 3.99, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-3-methyl-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)butanamide is sourced from PubChem (CID 10152414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).