(2S)-2-[[(4S,9S)-4-[4-[(1R)-1-(3,4-difluorophenyl)propoxy]phenyl]-8-[(3-fluorophenyl)methyl]-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid

C52H50F3N3O5 — CID 142598663

About (2S)-2-[[(4S,9S)-4-[4-[(1R)-1-(3,4-difluorophenyl)propoxy]phenyl]-8-[(3-fluorophenyl)methyl]-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid

(2S)-2-[[(4S,9S)-4-[4-[(1R)-1-(3,4-difluorophenyl)propoxy]phenyl]-8-[(3-fluorophenyl)methyl]-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid (PubChem CID 142598663) has the molecular formula C52H50F3N3O5 and a molecular weight of 853.98 g/mol. Its IUPAC name is (2S)-2-[[(4S,9S)-4-[4-[(1R)-1-(3,4-difluorophenyl)propoxy]phenyl]-8-[(3-fluorophenyl)methyl]-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(4S,9S)-4-[4-[(1R)-1-(3,4-difluorophenyl)propoxy]phenyl]-8-[(3-fluorophenyl)methyl]-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid
• PubChem CID: 142598663
• Molecular Formula: C52H50F3N3O5
• Molecular Weight: 853.98 g/mol
• Exact Mass: 853.37
• IUPAC Name: (2S)-2-[[(4S,9S)-4-[4-[(1R)-1-(3,4-difluorophenyl)propoxy]phenyl]-8-[(3-fluorophenyl)methyl]-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid
• SMILES: CC[C@@H](Oc1ccc([C@@H]2CCOc3cc4c(cc3C2)CN(Cc2cccc(F)c2)[C@H](C(=O)N[C@@H](Cc2ccc(-c3ccnc(C)c3C)cc2)C(=O)O)C4)cc1)c1ccc(F)c(F)c1
• InChI: InChI=1S/C52H50F3N3O5/c1-4-49(38-14-17-45(54)46(55)26-38)63-43-15-12-35(13-16-43)37-19-21-62-50-28-39-27-48(58(30-41(39)25-40(50)24-37)29-34-6-5-7-42(53)22-34)51(59)57-47(52(60)61)23-33-8-10-36(11-9-33)44-18-20-56-32(3)31(44)2/h5-18,20,22,25-26,28,37,47-49H,4,19,21,23-24,27,29-30H2,1-3H3,(H,57,59)(H,60,61)/t37-,47+,48+,49-/m1/s1
• InChIKey: QDQSYAYZHFJGKO-ZAZGLAAXSA-N
• XLogP: 10.16
• TPSA: 100.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.98
LogP ≤ 5	10.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4S,9S)-4-[4-[(1R)-1-(3,4-difluorophenyl)propoxy]phenyl]-8-[(3-fluorophenyl)methyl]-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid?

The IUPAC name of (2S)-2-[[(4S,9S)-4-[4-[(1R)-1-(3,4-difluorophenyl)propoxy]phenyl]-8-[(3-fluorophenyl)methyl]-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid (CID 142598663) is (2S)-2-[[(4S,9S)-4-[4-[(1R)-1-(3,4-difluorophenyl)propoxy]phenyl]-8-[(3-fluorophenyl)methyl]-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[[(4S,9S)-4-[4-[(1R)-1-(3,4-difluorophenyl)propoxy]phenyl]-8-[(3-fluorophenyl)methyl]-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid?

The canonical SMILES for (2S)-2-[[(4S,9S)-4-[4-[(1R)-1-(3,4-difluorophenyl)propoxy]phenyl]-8-[(3-fluorophenyl)methyl]-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid is CC[C@@H](Oc1ccc([C@@H]2CCOc3cc4c(cc3C2)CN(Cc2cccc(F)c2)[C@H](C(=O)N[C@@H](Cc2ccc(-c3ccnc(C)c3C)cc2)C(=O)O)C4)cc1)c1ccc(F)c(F)c1.

What is the InChIKey of (2S)-2-[[(4S,9S)-4-[4-[(1R)-1-(3,4-difluorophenyl)propoxy]phenyl]-8-[(3-fluorophenyl)methyl]-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid?

The InChIKey is QDQSYAYZHFJGKO-ZAZGLAAXSA-N. The full InChI is InChI=1S/C52H50F3N3O5/c1-4-49(38-14-17-45(54)46(55)26-38)63-43-15-12-35(13-16-43)37-19-21-62-50-28-39-27-48(58(30-41(39)25-40(50)24-37)29-34-6-5-7-42(53)22-34)51(59)57-47(52(60)61)23-33-8-10-36(11-9-33)44-18-20-56-32(3)31(44)2/h5-18,20,22,25-26,28,37,47-49H,4,19,21,23-24,27,29-30H2,1-3H3,(H,57,59)(H,60,61)/t37-,47+,48+,49-/m1/s1.

What are the key properties of (2S)-2-[[(4S,9S)-4-[4-[(1R)-1-(3,4-difluorophenyl)propoxy]phenyl]-8-[(3-fluorophenyl)methyl]-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid?

(2S)-2-[[(4S,9S)-4-[4-[(1R)-1-(3,4-difluorophenyl)propoxy]phenyl]-8-[(3-fluorophenyl)methyl]-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid has a molecular weight of 853.98 g/mol, XLogP of 10.16, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(4S,9S)-4-[4-[(1R)-1-(3,4-difluorophenyl)propoxy]phenyl]-8-[(3-fluorophenyl)methyl]-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid is sourced from PubChem (CID 142598663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).