2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[1-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid

C42H51ClN4O7 — CID 175340903

About 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[1-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid

2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[1-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (PubChem CID 175340903) has the molecular formula C42H51ClN4O7 and a molecular weight of 759.34 g/mol. Its IUPAC name is 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[1-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[1-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
• PubChem CID: 175340903
• Molecular Formula: C42H51ClN4O7
• Molecular Weight: 759.34 g/mol
• Exact Mass: 758.34
• IUPAC Name: 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[1-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
• SMILES: CC(CO)(NCc1cc(Cl)c(OCC2(OCCCN3CCC(CO)CC3)C=CC=C(c3ccccc3)C2(C)C)cc1OCc1cncc(C#N)c1)C(=O)O
• InChI: InChI=1S/C42H51ClN4O7/c1-40(2)35(33-9-5-4-6-10-33)11-7-14-42(40,54-18-8-15-47-16-12-30(26-48)13-17-47)29-53-38-21-37(52-27-32-19-31(22-44)23-45-24-32)34(20-36(38)43)25-46-41(3,28-49)39(50)51/h4-7,9-11,14,19-21,23-24,30,46,48-49H,8,12-13,15-18,25-29H2,1-3H3,(H,50,51)
• InChIKey: MBYVHNRVJUKCLE-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 157.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.34
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[1-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The IUPAC name of 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[1-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (CID 175340903) is 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[1-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

What is the SMILES notation for 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[1-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The canonical SMILES for 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[1-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is CC(CO)(NCc1cc(Cl)c(OCC2(OCCCN3CCC(CO)CC3)C=CC=C(c3ccccc3)C2(C)C)cc1OCc1cncc(C#N)c1)C(=O)O.

What is the InChIKey of 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[1-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The InChIKey is MBYVHNRVJUKCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H51ClN4O7/c1-40(2)35(33-9-5-4-6-10-33)11-7-14-42(40,54-18-8-15-47-16-12-30(26-48)13-17-47)29-53-38-21-37(52-27-32-19-31(22-44)23-45-24-32)34(20-36(38)43)25-46-41(3,28-49)39(50)51/h4-7,9-11,14,19-21,23-24,30,46,48-49H,8,12-13,15-18,25-29H2,1-3H3,(H,50,51).

What are the key properties of 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[1-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[1-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 759.34 g/mol, XLogP of 6.02, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[1-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 175340903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).