N-[(1S)-2-[[(3S,4R)-8-fluoro-2-oxo-4-phenyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]-2-oxo-1-phenylethyl]-2-hydroxy-4-methylpentanamide

C30H32FN3O4 — CID 140524894

IUPACN-[(1S)-2-[[(3S,4R)-8-fluoro-2-oxo-4-phenyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]-2-oxo-1-phenylethyl]-2-hydroxy-4-methylpentanamide
SMILESCC(C)CC(O)C(=O)N[C@H](C(=O)N[C@@H]1C(=O)Nc2cc(F)ccc2C[C@@H]1c1ccccc1)c1ccccc1
InChIInChI=1S/C30H32FN3O4/c1-18(2)15-25(35)28(36)33-26(20-11-7-4-8-12-20)29(37)34-27-23(19-9-5-3-6-10-19)16-21-13-14-22(31)17-24(21)32-30(27)38/h3-14,17-18,23,25-27,35H,15-16H2,1-2H3,(H,32,38)(H,33,36)(H,34,37)/t23-,25?,26+,27+/m1/s1
InChIKeyROVDXNYPWBHIIS-YAKXMBEYSA-N
MW517.60 g/mol
LogP3.85
Rot. Bonds8

About N-[(1S)-2-[[(3S,4R)-8-fluoro-2-oxo-4-phenyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]-2-oxo-1-phenylethyl]-2-hydroxy-4-methylpentanamide

N-[(1S)-2-[[(3S,4R)-8-fluoro-2-oxo-4-phenyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]-2-oxo-1-phenylethyl]-2-hydroxy-4-methylpentanamide (PubChem CID 140524894) has the molecular formula C30H32FN3O4 and a molecular weight of 517.60 g/mol. Its IUPAC name is N-[(1S)-2-[[(3S,4R)-8-fluoro-2-oxo-4-phenyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]-2-oxo-1-phenylethyl]-2-hydroxy-4-methylpentanamide.

Molecular Properties

Compound NameN-[(1S)-2-[[(3S,4R)-8-fluoro-2-oxo-4-phenyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]-2-oxo-1-phenylethyl]-2-hydroxy-4-methylpentanamide
PubChem CID140524894
Molecular FormulaC30H32FN3O4
Molecular Weight517.60 g/mol
Exact Mass517.24
IUPAC NameN-[(1S)-2-[[(3S,4R)-8-fluoro-2-oxo-4-phenyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]-2-oxo-1-phenylethyl]-2-hydroxy-4-methylpentanamide
SMILESCC(C)CC(O)C(=O)N[C@H](C(=O)N[C@@H]1C(=O)Nc2cc(F)ccc2C[C@@H]1c1ccccc1)c1ccccc1
InChIInChI=1S/C30H32FN3O4/c1-18(2)15-25(35)28(36)33-26(20-11-7-4-8-12-20)29(37)34-27-23(19-9-5-3-6-10-19)16-21-13-14-22(31)17-24(21)32-30(27)38/h3-14,17-18,23,25-27,35H,15-16H2,1-2H3,(H,32,38)(H,33,36)(H,34,37)/t23-,25?,26+,27+/m1/s1
InChIKeyROVDXNYPWBHIIS-YAKXMBEYSA-N
XLogP3.85
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.60
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze N-[(1S)-2-[[(3S,4R)-8-fluoro-2-oxo-4-phenyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]-2-oxo-1-phenylethyl]-2-hydroxy-4-methylpentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[[(3S,4R)-8-fluoro-2-oxo-4-phenyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]-2-oxo-1-phenylethyl]-2-hydroxy-4-methylpentanamide?
The IUPAC name of N-[(1S)-2-[[(3S,4R)-8-fluoro-2-oxo-4-phenyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]-2-oxo-1-phenylethyl]-2-hydroxy-4-methylpentanamide (CID 140524894) is N-[(1S)-2-[[(3S,4R)-8-fluoro-2-oxo-4-phenyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]-2-oxo-1-phenylethyl]-2-hydroxy-4-methylpentanamide.
What is the SMILES notation for N-[(1S)-2-[[(3S,4R)-8-fluoro-2-oxo-4-phenyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]-2-oxo-1-phenylethyl]-2-hydroxy-4-methylpentanamide?
The canonical SMILES for N-[(1S)-2-[[(3S,4R)-8-fluoro-2-oxo-4-phenyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]-2-oxo-1-phenylethyl]-2-hydroxy-4-methylpentanamide is CC(C)CC(O)C(=O)N[C@H](C(=O)N[C@@H]1C(=O)Nc2cc(F)ccc2C[C@@H]1c1ccccc1)c1ccccc1.
What is the InChIKey of N-[(1S)-2-[[(3S,4R)-8-fluoro-2-oxo-4-phenyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]-2-oxo-1-phenylethyl]-2-hydroxy-4-methylpentanamide?
The InChIKey is ROVDXNYPWBHIIS-YAKXMBEYSA-N. The full InChI is InChI=1S/C30H32FN3O4/c1-18(2)15-25(35)28(36)33-26(20-11-7-4-8-12-20)29(37)34-27-23(19-9-5-3-6-10-19)16-21-13-14-22(31)17-24(21)32-30(27)38/h3-14,17-18,23,25-27,35H,15-16H2,1-2H3,(H,32,38)(H,33,36)(H,34,37)/t23-,25?,26+,27+/m1/s1.
What are the key properties of N-[(1S)-2-[[(3S,4R)-8-fluoro-2-oxo-4-phenyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]-2-oxo-1-phenylethyl]-2-hydroxy-4-methylpentanamide?
N-[(1S)-2-[[(3S,4R)-8-fluoro-2-oxo-4-phenyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]-2-oxo-1-phenylethyl]-2-hydroxy-4-methylpentanamide has a molecular weight of 517.60 g/mol, XLogP of 3.85, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[[(3S,4R)-8-fluoro-2-oxo-4-phenyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]-2-oxo-1-phenylethyl]-2-hydroxy-4-methylpentanamide is sourced from PubChem (CID 140524894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).