(2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid

C41H47ClN4O7 — CID 129020172

About (2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid

(2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (PubChem CID 129020172) has the molecular formula C41H47ClN4O7 and a molecular weight of 743.30 g/mol. Its IUPAC name is (2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
• PubChem CID: 129020172
• Molecular Formula: C41H47ClN4O7
• Molecular Weight: 743.30 g/mol
• Exact Mass: 742.31
• IUPAC Name: (2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN[C@](C)(CO)C(=O)O)cc2Cl)cccc1-c1cccc(OCCCN2CCC(O)CC2)c1C
• InChI: InChI=1S/C41H47ClN4O7/c1-27-31(7-4-8-34(27)35-9-5-10-37(28(35)2)51-16-6-13-46-14-11-33(48)12-15-46)25-53-39-19-38(52-24-30-17-29(20-43)21-44-22-30)32(18-36(39)42)23-45-41(3,26-47)40(49)50/h4-5,7-10,17-19,21-22,33,45,47-48H,6,11-16,23-26H2,1-3H3,(H,49,50)/t41-/m1/s1
• InChIKey: XHOCJJIDJHWBSO-VQJSHJPSSA-N
• XLogP: 6.20
• TPSA: 157.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.30
LogP ≤ 5	6.20
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 (2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The IUPAC name of (2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (CID 129020172) is (2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

What is the SMILES notation for (2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The canonical SMILES for (2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN[C@](C)(CO)C(=O)O)cc2Cl)cccc1-c1cccc(OCCCN2CCC(O)CC2)c1C.

What is the InChIKey of (2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The InChIKey is XHOCJJIDJHWBSO-VQJSHJPSSA-N. The full InChI is InChI=1S/C41H47ClN4O7/c1-27-31(7-4-8-34(27)35-9-5-10-37(28(35)2)51-16-6-13-46-14-11-33(48)12-15-46)25-53-39-19-38(52-24-30-17-29(20-43)21-44-22-30)32(18-36(39)42)23-45-41(3,26-47)40(49)50/h4-5,7-10,17-19,21-22,33,45,47-48H,6,11-16,23-26H2,1-3H3,(H,49,50)/t41-/m1/s1.

What are the key properties of (2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

(2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 743.30 g/mol, XLogP of 6.20, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 129020172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).