[(3S,5S)-8-[4-(4-fluorophenoxy)phenyl]-5-methyl-7-(methylcarbamoyl)-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepin-3-yl]methyl (2S,3S)-2-amino-3-methylpentanoate

C34H38FN3O8S — CID 70800934

About [(3S,5S)-8-[4-(4-fluorophenoxy)phenyl]-5-methyl-7-(methylcarbamoyl)-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepin-3-yl]methyl (2S,3S)-2-amino-3-methylpentanoate

[(3S,5S)-8-[4-(4-fluorophenoxy)phenyl]-5-methyl-7-(methylcarbamoyl)-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepin-3-yl]methyl (2S,3S)-2-amino-3-methylpentanoate (PubChem CID 70800934) has the molecular formula C34H38FN3O8S and a molecular weight of 667.76 g/mol. Its IUPAC name is [(3S,5S)-8-[4-(4-fluorophenoxy)phenyl]-5-methyl-7-(methylcarbamoyl)-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepin-3-yl]methyl (2S,3S)-2-amino-3-methylpentanoate.

Molecular Properties

• Compound Name: [(3S,5S)-8-[4-(4-fluorophenoxy)phenyl]-5-methyl-7-(methylcarbamoyl)-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepin-3-yl]methyl (2S,3S)-2-amino-3-methylpentanoate
• PubChem CID: 70800934
• Molecular Formula: C34H38FN3O8S
• Molecular Weight: 667.76 g/mol
• Exact Mass: 667.24
• IUPAC Name: [(3S,5S)-8-[4-(4-fluorophenoxy)phenyl]-5-methyl-7-(methylcarbamoyl)-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepin-3-yl]methyl (2S,3S)-2-amino-3-methylpentanoate
• SMILES: CC[C@H](C)[C@H](N)C(=O)OC[C@@H]1CN(S(C)(=O)=O)c2cc3oc(-c4ccc(Oc5ccc(F)cc5)cc4)c(C(=O)NC)c3cc2[C@H](C)O1
• InChI: InChI=1S/C34H38FN3O8S/c1-6-19(2)31(36)34(40)43-18-25-17-38(47(5,41)42)28-16-29-27(15-26(28)20(3)44-25)30(33(39)37-4)32(46-29)21-7-11-23(12-8-21)45-24-13-9-22(35)10-14-24/h7-16,19-20,25,31H,6,17-18,36H2,1-5H3,(H,37,39)/t19-,20-,25-,31-/m0/s1
• InChIKey: BILZJPVOURSJEU-AKEINPQISA-N
• XLogP: 5.53
• TPSA: 150.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.76
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-8-[4-(4-fluorophenoxy)phenyl]-5-methyl-7-(methylcarbamoyl)-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepin-3-yl]methyl (2S,3S)-2-amino-3-methylpentanoate?

The IUPAC name of [(3S,5S)-8-[4-(4-fluorophenoxy)phenyl]-5-methyl-7-(methylcarbamoyl)-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepin-3-yl]methyl (2S,3S)-2-amino-3-methylpentanoate (CID 70800934) is [(3S,5S)-8-[4-(4-fluorophenoxy)phenyl]-5-methyl-7-(methylcarbamoyl)-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepin-3-yl]methyl (2S,3S)-2-amino-3-methylpentanoate.

What is the SMILES notation for [(3S,5S)-8-[4-(4-fluorophenoxy)phenyl]-5-methyl-7-(methylcarbamoyl)-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepin-3-yl]methyl (2S,3S)-2-amino-3-methylpentanoate?

The canonical SMILES for [(3S,5S)-8-[4-(4-fluorophenoxy)phenyl]-5-methyl-7-(methylcarbamoyl)-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepin-3-yl]methyl (2S,3S)-2-amino-3-methylpentanoate is CC[C@H](C)[C@H](N)C(=O)OC[C@@H]1CN(S(C)(=O)=O)c2cc3oc(-c4ccc(Oc5ccc(F)cc5)cc4)c(C(=O)NC)c3cc2[C@H](C)O1.

What is the InChIKey of [(3S,5S)-8-[4-(4-fluorophenoxy)phenyl]-5-methyl-7-(methylcarbamoyl)-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepin-3-yl]methyl (2S,3S)-2-amino-3-methylpentanoate?

The InChIKey is BILZJPVOURSJEU-AKEINPQISA-N. The full InChI is InChI=1S/C34H38FN3O8S/c1-6-19(2)31(36)34(40)43-18-25-17-38(47(5,41)42)28-16-29-27(15-26(28)20(3)44-25)30(33(39)37-4)32(46-29)21-7-11-23(12-8-21)45-24-13-9-22(35)10-14-24/h7-16,19-20,25,31H,6,17-18,36H2,1-5H3,(H,37,39)/t19-,20-,25-,31-/m0/s1.

What are the key properties of [(3S,5S)-8-[4-(4-fluorophenoxy)phenyl]-5-methyl-7-(methylcarbamoyl)-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepin-3-yl]methyl (2S,3S)-2-amino-3-methylpentanoate?

[(3S,5S)-8-[4-(4-fluorophenoxy)phenyl]-5-methyl-7-(methylcarbamoyl)-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepin-3-yl]methyl (2S,3S)-2-amino-3-methylpentanoate has a molecular weight of 667.76 g/mol, XLogP of 5.53, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5S)-8-[4-(4-fluorophenoxy)phenyl]-5-methyl-7-(methylcarbamoyl)-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepin-3-yl]methyl (2S,3S)-2-amino-3-methylpentanoate is sourced from PubChem (CID 70800934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).