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

C41H47ClN4O6 — CID 129037118

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

(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[3-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]phenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (PubChem CID 129037118) has the molecular formula C41H47ClN4O6 and a molecular weight of 727.30 g/mol. Its IUPAC name is (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[3-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]phenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[3-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]phenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
• PubChem CID: 129037118
• Molecular Formula: C41H47ClN4O6
• Molecular Weight: 727.30 g/mol
• Exact Mass: 726.32
• IUPAC Name: (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[3-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]phenyl]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(OCCCN2CC[C@@H](C)C2)c1C
• InChI: InChI=1S/C41H47ClN4O6/c1-27-12-14-46(23-27)13-7-15-50-37-11-6-10-35(29(37)3)34-9-5-8-32(28(34)2)25-52-39-18-38(51-24-31-16-30(19-43)20-44-21-31)33(17-36(39)42)22-45-41(4,26-47)40(48)49/h5-6,8-11,16-18,20-21,27,45,47H,7,12-15,22-26H2,1-4H3,(H,48,49)/t27-,41+/m1/s1
• InChIKey: JTAQPWGPDADBMZ-RRCPXHSZSA-N
• XLogP: 7.08
• TPSA: 137.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.30
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[3-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]phenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The IUPAC name of (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[3-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]phenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (CID 129037118) is (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[3-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]phenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

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

The canonical SMILES for (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[3-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]phenyl]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(OCCCN2CC[C@@H](C)C2)c1C.

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

The InChIKey is JTAQPWGPDADBMZ-RRCPXHSZSA-N. The full InChI is InChI=1S/C41H47ClN4O6/c1-27-12-14-46(23-27)13-7-15-50-37-11-6-10-35(29(37)3)34-9-5-8-32(28(34)2)25-52-39-18-38(51-24-31-16-30(19-43)20-44-21-31)33(17-36(39)42)22-45-41(4,26-47)40(48)49/h5-6,8-11,16-18,20-21,27,45,47H,7,12-15,22-26H2,1-4H3,(H,48,49)/t27-,41+/m1/s1.

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

(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[3-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]phenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 727.30 g/mol, XLogP of 7.08, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[3-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]phenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 129037118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).