2-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[3-(4-hydroxypiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(E,2E)-4-cyano-2-[(methylideneamino)methylidene]pent-3-enoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid

C42H48Cl2N4O7 — CID 138616991

About 2-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[3-(4-hydroxypiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(E,2E)-4-cyano-2-[(methylideneamino)methylidene]pent-3-enoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid

2-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[3-(4-hydroxypiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(E,2E)-4-cyano-2-[(methylideneamino)methylidene]pent-3-enoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (PubChem CID 138616991) has the molecular formula C42H48Cl2N4O7 and a molecular weight of 791.77 g/mol. Its IUPAC name is 2-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[3-(4-hydroxypiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(E,2E)-4-cyano-2-[(methylideneamino)methylidene]pent-3-enoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[3-(4-hydroxypiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(E,2E)-4-cyano-2-[(methylideneamino)methylidene]pent-3-enoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
• PubChem CID: 138616991
• Molecular Formula: C42H48Cl2N4O7
• Molecular Weight: 791.77 g/mol
• Exact Mass: 790.29
• IUPAC Name: 2-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[3-(4-hydroxypiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(E,2E)-4-cyano-2-[(methylideneamino)methylidene]pent-3-enoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
• SMILES: C=N/C=C(\C=C(/C)C#N)COc1cc(O[C@H]2CCc3c(-c4cccc(OCCCN5CCC(O)CC5)c4Cl)cccc32)c(Cl)cc1CNC(C)(CO)C(=O)O
• InChI: InChI=1S/C42H48Cl2N4O7/c1-27(22-45)19-28(23-46-3)25-54-38-21-39(35(43)20-29(38)24-47-42(2,26-49)41(51)52)55-36-12-11-32-31(7-4-8-33(32)36)34-9-5-10-37(40(34)44)53-18-6-15-48-16-13-30(50)14-17-48/h4-5,7-10,19-21,23,30,36,47,49-50H,3,6,11-18,24-26H2,1-2H3,(H,51,52)/b27-19+,28-23+/t36-,42?/m0/s1
• InChIKey: PQRZLINBLUQSSC-UGPCZGFCSA-N
• XLogP: 7.31
• TPSA: 156.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.77
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[3-(4-hydroxypiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(E,2E)-4-cyano-2-[(methylideneamino)methylidene]pent-3-enoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The IUPAC name of 2-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[3-(4-hydroxypiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(E,2E)-4-cyano-2-[(methylideneamino)methylidene]pent-3-enoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (CID 138616991) is 2-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[3-(4-hydroxypiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(E,2E)-4-cyano-2-[(methylideneamino)methylidene]pent-3-enoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

What is the SMILES notation for 2-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[3-(4-hydroxypiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(E,2E)-4-cyano-2-[(methylideneamino)methylidene]pent-3-enoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The canonical SMILES for 2-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[3-(4-hydroxypiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(E,2E)-4-cyano-2-[(methylideneamino)methylidene]pent-3-enoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is C=N/C=C(\C=C(/C)C#N)COc1cc(O[C@H]2CCc3c(-c4cccc(OCCCN5CCC(O)CC5)c4Cl)cccc32)c(Cl)cc1CNC(C)(CO)C(=O)O.

What is the InChIKey of 2-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[3-(4-hydroxypiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(E,2E)-4-cyano-2-[(methylideneamino)methylidene]pent-3-enoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The InChIKey is PQRZLINBLUQSSC-UGPCZGFCSA-N. The full InChI is InChI=1S/C42H48Cl2N4O7/c1-27(22-45)19-28(23-46-3)25-54-38-21-39(35(43)20-29(38)24-47-42(2,26-49)41(51)52)55-36-12-11-32-31(7-4-8-33(32)36)34-9-5-10-37(40(34)44)53-18-6-15-48-16-13-30(50)14-17-48/h4-5,7-10,19-21,23,30,36,47,49-50H,3,6,11-18,24-26H2,1-2H3,(H,51,52)/b27-19+,28-23+/t36-,42?/m0/s1.

What are the key properties of 2-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[3-(4-hydroxypiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(E,2E)-4-cyano-2-[(methylideneamino)methylidene]pent-3-enoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

2-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[3-(4-hydroxypiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(E,2E)-4-cyano-2-[(methylideneamino)methylidene]pent-3-enoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 791.77 g/mol, XLogP of 7.31, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[3-(4-hydroxypiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(E,2E)-4-cyano-2-[(methylideneamino)methylidene]pent-3-enoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 138616991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).