(2S)-2-[[(2S,8S)-2-[4-[(1R)-1-(3,4-difluorophenyl)propoxy]phenyl]-4-methyl-9-(2-methylpropyl)-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid

C49H54F2N4O5 — CID 142598459

About (2S)-2-[[(2S,8S)-2-[4-[(1R)-1-(3,4-difluorophenyl)propoxy]phenyl]-4-methyl-9-(2-methylpropyl)-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid

(2S)-2-[[(2S,8S)-2-[4-[(1R)-1-(3,4-difluorophenyl)propoxy]phenyl]-4-methyl-9-(2-methylpropyl)-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid (PubChem CID 142598459) has the molecular formula C49H54F2N4O5 and a molecular weight of 816.99 g/mol. Its IUPAC name is (2S)-2-[[(2S,8S)-2-[4-[(1R)-1-(3,4-difluorophenyl)propoxy]phenyl]-4-methyl-9-(2-methylpropyl)-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S,8S)-2-[4-[(1R)-1-(3,4-difluorophenyl)propoxy]phenyl]-4-methyl-9-(2-methylpropyl)-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid
• PubChem CID: 142598459
• Molecular Formula: C49H54F2N4O5
• Molecular Weight: 816.99 g/mol
• Exact Mass: 816.41
• IUPAC Name: (2S)-2-[[(2S,8S)-2-[4-[(1R)-1-(3,4-difluorophenyl)propoxy]phenyl]-4-methyl-9-(2-methylpropyl)-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid
• SMILES: CC[C@@H](Oc1ccc([C@H]2CN(C)Cc3cc4c(cc3O2)CN(CC(C)C)[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/C49H54F2N4O5/c1-7-45(35-14-17-41(50)42(51)22-35)59-39-15-12-34(13-16-39)47-28-54(6)26-38-21-36-23-44(55(25-29(2)3)27-37(36)24-46(38)60-47)48(56)53-43(49(57)58)20-32-8-10-33(11-9-32)40-18-19-52-31(5)30(40)4/h8-19,21-22,24,29,43-45,47H,7,20,23,25-28H2,1-6H3,(H,53,56)(H,57,58)/t43-,44-,45+,47+/m0/s1
• InChIKey: JDVGUQFFBHIIKV-IUEFXMTNSA-N
• XLogP: 8.93
• TPSA: 104.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.99
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,8S)-2-[4-[(1R)-1-(3,4-difluorophenyl)propoxy]phenyl]-4-methyl-9-(2-methylpropyl)-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid?

The IUPAC name of (2S)-2-[[(2S,8S)-2-[4-[(1R)-1-(3,4-difluorophenyl)propoxy]phenyl]-4-methyl-9-(2-methylpropyl)-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid (CID 142598459) is (2S)-2-[[(2S,8S)-2-[4-[(1R)-1-(3,4-difluorophenyl)propoxy]phenyl]-4-methyl-9-(2-methylpropyl)-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S,8S)-2-[4-[(1R)-1-(3,4-difluorophenyl)propoxy]phenyl]-4-methyl-9-(2-methylpropyl)-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid?

The canonical SMILES for (2S)-2-[[(2S,8S)-2-[4-[(1R)-1-(3,4-difluorophenyl)propoxy]phenyl]-4-methyl-9-(2-methylpropyl)-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid is CC[C@@H](Oc1ccc([C@H]2CN(C)Cc3cc4c(cc3O2)CN(CC(C)C)[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-[[(2S,8S)-2-[4-[(1R)-1-(3,4-difluorophenyl)propoxy]phenyl]-4-methyl-9-(2-methylpropyl)-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid?

The InChIKey is JDVGUQFFBHIIKV-IUEFXMTNSA-N. The full InChI is InChI=1S/C49H54F2N4O5/c1-7-45(35-14-17-41(50)42(51)22-35)59-39-15-12-34(13-16-39)47-28-54(6)26-38-21-36-23-44(55(25-29(2)3)27-37(36)24-46(38)60-47)48(56)53-43(49(57)58)20-32-8-10-33(11-9-32)40-18-19-52-31(5)30(40)4/h8-19,21-22,24,29,43-45,47H,7,20,23,25-28H2,1-6H3,(H,53,56)(H,57,58)/t43-,44-,45+,47+/m0/s1.

What are the key properties of (2S)-2-[[(2S,8S)-2-[4-[(1R)-1-(3,4-difluorophenyl)propoxy]phenyl]-4-methyl-9-(2-methylpropyl)-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid?

(2S)-2-[[(2S,8S)-2-[4-[(1R)-1-(3,4-difluorophenyl)propoxy]phenyl]-4-methyl-9-(2-methylpropyl)-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid has a molecular weight of 816.99 g/mol, XLogP of 8.93, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S,8S)-2-[4-[(1R)-1-(3,4-difluorophenyl)propoxy]phenyl]-4-methyl-9-(2-methylpropyl)-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid is sourced from PubChem (CID 142598459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).