(2S)-2-amino-N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]propanamide

C27H29FN4O5S — CID 59604297

About (2S)-2-amino-N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]propanamide

(2S)-2-amino-N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]propanamide (PubChem CID 59604297) has the molecular formula C27H29FN4O5S and a molecular weight of 540.62 g/mol. Its IUPAC name is (2S)-2-amino-N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]propanamide
• PubChem CID: 59604297
• Molecular Formula: C27H29FN4O5S
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.18
• IUPAC Name: (2S)-2-amino-N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]propanamide
• SMILES: CCc1c(C(=O)N2CCOc3ccc(-c4ccc(NC(=O)[C@H](C)N)nc4)cc3C2)ccc(S(C)(=O)=O)c1F
• InChI: InChI=1S/C27H29FN4O5S/c1-4-20-21(7-9-23(25(20)28)38(3,35)36)27(34)32-11-12-37-22-8-5-17(13-19(22)15-32)18-6-10-24(30-14-18)31-26(33)16(2)29/h5-10,13-14,16H,4,11-12,15,29H2,1-3H3,(H,30,31,33)/t16-/m0/s1
• InChIKey: GJKKEBOXHLOFLX-INIZCTEOSA-N
• XLogP: 3.17
• TPSA: 131.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]propanamide?

The IUPAC name of (2S)-2-amino-N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]propanamide (CID 59604297) is (2S)-2-amino-N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]propanamide.

What is the SMILES notation for (2S)-2-amino-N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]propanamide?

The canonical SMILES for (2S)-2-amino-N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]propanamide is CCc1c(C(=O)N2CCOc3ccc(-c4ccc(NC(=O)[C@H](C)N)nc4)cc3C2)ccc(S(C)(=O)=O)c1F.

What is the InChIKey of (2S)-2-amino-N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]propanamide?

The InChIKey is GJKKEBOXHLOFLX-INIZCTEOSA-N. The full InChI is InChI=1S/C27H29FN4O5S/c1-4-20-21(7-9-23(25(20)28)38(3,35)36)27(34)32-11-12-37-22-8-5-17(13-19(22)15-32)18-6-10-24(30-14-18)31-26(33)16(2)29/h5-10,13-14,16H,4,11-12,15,29H2,1-3H3,(H,30,31,33)/t16-/m0/s1.

What are the key properties of (2S)-2-amino-N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]propanamide?

(2S)-2-amino-N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]propanamide has a molecular weight of 540.62 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]propanamide is sourced from PubChem (CID 59604297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).