(2S)-2-[[(4S,9S)-8-(cyclobutylmethyl)-4-[4-[(1R)-1-(3,4-difluorophenyl)propoxy]phenyl]-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

C50H53F2N3O5 — CID 142598249

About (2S)-2-[[(4S,9S)-8-(cyclobutylmethyl)-4-[4-[(1R)-1-(3,4-difluorophenyl)propoxy]phenyl]-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)-8-(cyclobutylmethyl)-4-[4-[(1R)-1-(3,4-difluorophenyl)propoxy]phenyl]-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 142598249) has the molecular formula C50H53F2N3O5 and a molecular weight of 813.99 g/mol. Its IUPAC name is (2S)-2-[[(4S,9S)-8-(cyclobutylmethyl)-4-[4-[(1R)-1-(3,4-difluorophenyl)propoxy]phenyl]-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)-8-(cyclobutylmethyl)-4-[4-[(1R)-1-(3,4-difluorophenyl)propoxy]phenyl]-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: 142598249
• Molecular Formula: C50H53F2N3O5
• Molecular Weight: 813.99 g/mol
• Exact Mass: 813.40
• IUPAC Name: (2S)-2-[[(4S,9S)-8-(cyclobutylmethyl)-4-[4-[(1R)-1-(3,4-difluorophenyl)propoxy]phenyl]-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(CC2CCC2)[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/C50H53F2N3O5/c1-4-47(37-14-17-43(51)44(52)25-37)60-41-15-12-34(13-16-41)36-19-21-59-48-27-38-26-46(55(28-33-6-5-7-33)29-40(38)24-39(48)23-36)49(56)54-45(50(57)58)22-32-8-10-35(11-9-32)42-18-20-53-31(3)30(42)2/h8-18,20,24-25,27,33,36,45-47H,4-7,19,21-23,26,28-29H2,1-3H3,(H,54,56)(H,57,58)/t36-,45+,46+,47-/m1/s1
• InChIKey: HEKCRAXJURCHFO-OVHBTHELSA-N
• XLogP: 9.62
• TPSA: 100.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.99
LogP ≤ 5	9.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4S,9S)-8-(cyclobutylmethyl)-4-[4-[(1R)-1-(3,4-difluorophenyl)propoxy]phenyl]-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)-8-(cyclobutylmethyl)-4-[4-[(1R)-1-(3,4-difluorophenyl)propoxy]phenyl]-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 142598249) is (2S)-2-[[(4S,9S)-8-(cyclobutylmethyl)-4-[4-[(1R)-1-(3,4-difluorophenyl)propoxy]phenyl]-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)-8-(cyclobutylmethyl)-4-[4-[(1R)-1-(3,4-difluorophenyl)propoxy]phenyl]-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)-8-(cyclobutylmethyl)-4-[4-[(1R)-1-(3,4-difluorophenyl)propoxy]phenyl]-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(CC2CCC2)[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)-8-(cyclobutylmethyl)-4-[4-[(1R)-1-(3,4-difluorophenyl)propoxy]phenyl]-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 HEKCRAXJURCHFO-OVHBTHELSA-N. The full InChI is InChI=1S/C50H53F2N3O5/c1-4-47(37-14-17-43(51)44(52)25-37)60-41-15-12-34(13-16-41)36-19-21-59-48-27-38-26-46(55(28-33-6-5-7-33)29-40(38)24-39(48)23-36)49(56)54-45(50(57)58)22-32-8-10-35(11-9-32)42-18-20-53-31(3)30(42)2/h8-18,20,24-25,27,33,36,45-47H,4-7,19,21-23,26,28-29H2,1-3H3,(H,54,56)(H,57,58)/t36-,45+,46+,47-/m1/s1.

What are the key properties of (2S)-2-[[(4S,9S)-8-(cyclobutylmethyl)-4-[4-[(1R)-1-(3,4-difluorophenyl)propoxy]phenyl]-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)-8-(cyclobutylmethyl)-4-[4-[(1R)-1-(3,4-difluorophenyl)propoxy]phenyl]-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 813.99 g/mol, XLogP of 9.62, 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)-8-(cyclobutylmethyl)-4-[4-[(1R)-1-(3,4-difluorophenyl)propoxy]phenyl]-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 142598249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).