(2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2R,3S)-7-methoxy-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]propanamide

C27H25F2N3O5 — CID 68606720

About (2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2R,3S)-7-methoxy-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]propanamide

(2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2R,3S)-7-methoxy-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]propanamide (PubChem CID 68606720) has the molecular formula C27H25F2N3O5 and a molecular weight of 509.51 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2R,3S)-7-methoxy-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2R,3S)-7-methoxy-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]propanamide
• PubChem CID: 68606720
• Molecular Formula: C27H25F2N3O5
• Molecular Weight: 509.51 g/mol
• Exact Mass: 509.18
• IUPAC Name: (2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2R,3S)-7-methoxy-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]propanamide
• SMILES: COc1ccc2c(c1)NC(=O)[C@@H](N(C(=O)Cc1cc(F)cc(F)c1)C(=O)[C@H](C)N)[C@@H](c1ccccc1)O2
• InChI: InChI=1S/C27H25F2N3O5/c1-15(30)27(35)32(23(33)12-16-10-18(28)13-19(29)11-16)24-25(17-6-4-3-5-7-17)37-22-9-8-20(36-2)14-21(22)31-26(24)34/h3-11,13-15,24-25H,12,30H2,1-2H3,(H,31,34)/t15-,24-,25+/m0/s1
• InChIKey: KQHUOULFJBHFRX-CZCIIYHRSA-N
• XLogP: 3.36
• TPSA: 110.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.51
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2R,3S)-7-methoxy-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]propanamide?

The IUPAC name of (2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2R,3S)-7-methoxy-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]propanamide (CID 68606720) is (2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2R,3S)-7-methoxy-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]propanamide.

What is the SMILES notation for (2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2R,3S)-7-methoxy-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]propanamide?

The canonical SMILES for (2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2R,3S)-7-methoxy-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]propanamide is COc1ccc2c(c1)NC(=O)[C@@H](N(C(=O)Cc1cc(F)cc(F)c1)C(=O)[C@H](C)N)[C@@H](c1ccccc1)O2.

What is the InChIKey of (2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2R,3S)-7-methoxy-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]propanamide?

The InChIKey is KQHUOULFJBHFRX-CZCIIYHRSA-N. The full InChI is InChI=1S/C27H25F2N3O5/c1-15(30)27(35)32(23(33)12-16-10-18(28)13-19(29)11-16)24-25(17-6-4-3-5-7-17)37-22-9-8-20(36-2)14-21(22)31-26(24)34/h3-11,13-15,24-25H,12,30H2,1-2H3,(H,31,34)/t15-,24-,25+/m0/s1.

What are the key properties of (2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2R,3S)-7-methoxy-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]propanamide?

(2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2R,3S)-7-methoxy-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]propanamide has a molecular weight of 509.51 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2R,3S)-7-methoxy-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]propanamide is sourced from PubChem (CID 68606720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).