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

C28H27F2N3O5 — CID 134946442

IUPAC(2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-(methoxymethoxy)acetyl]amino]-N-[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanamide
SMILESCOCO[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21)c1cc(F)cc(F)c1
InChIInChI=1S/C28H27F2N3O5/c1-16(31-27(35)25(38-15-37-3)17-12-18(29)14-19(30)13-17)26(34)32-24-22-10-5-4-8-20(22)21-9-6-7-11-23(21)33(2)28(24)36/h4-14,16,24-25H,15H2,1-3H3,(H,31,35)(H,32,34)/t16-,24-,25-/m0/s1
InChIKeyHIUKPHNKNYRDQK-BBBIZMJLSA-N
MW523.54 g/mol
LogP3.63
Rot. Bonds8

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

(2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-(methoxymethoxy)acetyl]amino]-N-[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanamide (PubChem CID 134946442) has the molecular formula C28H27F2N3O5 and a molecular weight of 523.54 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-(methoxymethoxy)acetyl]amino]-N-[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-(methoxymethoxy)acetyl]amino]-N-[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanamide
PubChem CID134946442
Molecular FormulaC28H27F2N3O5
Molecular Weight523.54 g/mol
Exact Mass523.19
IUPAC Name(2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-(methoxymethoxy)acetyl]amino]-N-[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanamide
SMILESCOCO[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21)c1cc(F)cc(F)c1
InChIInChI=1S/C28H27F2N3O5/c1-16(31-27(35)25(38-15-37-3)17-12-18(29)14-19(30)13-17)26(34)32-24-22-10-5-4-8-20(22)21-9-6-7-11-23(21)33(2)28(24)36/h4-14,16,24-25H,15H2,1-3H3,(H,31,35)(H,32,34)/t16-,24-,25-/m0/s1
InChIKeyHIUKPHNKNYRDQK-BBBIZMJLSA-N
XLogP3.63
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.54
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(alphaS)-N-((1S)-2-(((7S)-6,7-Dihydro-5-methyl-6-oxo-5H-dibenz(b,d)azepin-7-yl)amino)-1-methyl-2-oxoethyl)-3,5-difluoro-alpha-hydroxybenzeneacetamide
CID 10435235
LY-411575 (isomer 3)
CID 78357871
phenyl-carbamic acid (S)-1-(5-methyl-6-oxo-6,7-dihydro-5H-dibenzo[b,d]azepin-7-ylcarbamoyl)-ethyl ester
CID 44433881
3,3,3-Trifluoro-N-[5-(2-fluoro-phenyl)-1-methyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-2-ylmethyl]-2-methoxy-2-phenyl-propionamide
CID 19766230
2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanamide
CID 10205993
N-[(4-fluorophenyl)methyl]-2-{2'-oxo-1',2'-dihydrospiro[1,3-dioxane-2,3'-indole]-1'-yl}acetamide
CID 60159907
(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
(2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide
CID 10310983
(2S)-2-[[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide
CID 10310984
[(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-[(2,4-difluorophenyl)methyl]carbamate
CID 11236941
[(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-[2-(3-fluorophenyl)ethyl]carbamate
CID 11248522
[(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 11249527

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-(methoxymethoxy)acetyl]amino]-N-[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanamide?
The IUPAC name of (2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-(methoxymethoxy)acetyl]amino]-N-[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanamide (CID 134946442) is (2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-(methoxymethoxy)acetyl]amino]-N-[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-(methoxymethoxy)acetyl]amino]-N-[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-(methoxymethoxy)acetyl]amino]-N-[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanamide is COCO[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21)c1cc(F)cc(F)c1.
What is the InChIKey of (2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-(methoxymethoxy)acetyl]amino]-N-[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanamide?
The InChIKey is HIUKPHNKNYRDQK-BBBIZMJLSA-N. The full InChI is InChI=1S/C28H27F2N3O5/c1-16(31-27(35)25(38-15-37-3)17-12-18(29)14-19(30)13-17)26(34)32-24-22-10-5-4-8-20(22)21-9-6-7-11-23(21)33(2)28(24)36/h4-14,16,24-25H,15H2,1-3H3,(H,31,35)(H,32,34)/t16-,24-,25-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-(methoxymethoxy)acetyl]amino]-N-[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanamide?
(2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-(methoxymethoxy)acetyl]amino]-N-[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanamide has a molecular weight of 523.54 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-(methoxymethoxy)acetyl]amino]-N-[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanamide is sourced from PubChem (CID 134946442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).