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

C42H49ClN4O8 — CID 129019997

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

(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (PubChem CID 129019997) has the molecular formula C42H49ClN4O8 and a molecular weight of 773.33 g/mol. Its IUPAC name is (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
• PubChem CID: 129019997
• Molecular Formula: C42H49ClN4O8
• Molecular Weight: 773.33 g/mol
• Exact Mass: 772.32
• IUPAC Name: (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-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(OCCCN2CC[C@H](CO)[C@H](O)C2)c1C
• InChI: InChI=1S/C42H49ClN4O8/c1-27-32(7-4-8-34(27)35-9-5-10-38(28(35)2)53-14-6-12-47-13-11-31(23-48)37(50)22-47)25-55-40-17-39(54-24-30-15-29(18-44)19-45-20-30)33(16-36(40)43)21-46-42(3,26-49)41(51)52/h4-5,7-10,15-17,19-20,31,37,46,48-50H,6,11-14,21-26H2,1-3H3,(H,51,52)/t31-,37-,42+/m1/s1
• InChIKey: PNJUFWHVYBZTRW-CBRAACIVSA-N
• XLogP: 5.42
• TPSA: 177.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	773.33
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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-[[3-[3-[3-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The IUPAC name of (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (CID 129019997) is (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]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-[[3-[3-[3-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The canonical SMILES for (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-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(OCCCN2CC[C@H](CO)[C@H](O)C2)c1C.

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

The InChIKey is PNJUFWHVYBZTRW-CBRAACIVSA-N. The full InChI is InChI=1S/C42H49ClN4O8/c1-27-32(7-4-8-34(27)35-9-5-10-38(28(35)2)53-14-6-12-47-13-11-31(23-48)37(50)22-47)25-55-40-17-39(54-24-30-15-29(18-44)19-45-20-30)33(16-36(40)43)21-46-42(3,26-49)41(51)52/h4-5,7-10,15-17,19-20,31,37,46,48-50H,6,11-14,21-26H2,1-3H3,(H,51,52)/t31-,37-,42+/m1/s1.

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

(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 773.33 g/mol, XLogP of 5.42, 18 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 129019997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).