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

C42H47Cl2N5O7 — CID 157251944

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

(2S)-2-[[4-[[3-[3-[3-(4-acetamidopiperidin-1-yl)propoxy]-2-chlorophenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (PubChem CID 157251944) has the molecular formula C42H47Cl2N5O7 and a molecular weight of 804.77 g/mol. Its IUPAC name is (2S)-2-[[4-[[3-[3-[3-(4-acetamidopiperidin-1-yl)propoxy]-2-chlorophenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[[3-[3-[3-(4-acetamidopiperidin-1-yl)propoxy]-2-chlorophenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
• PubChem CID: 157251944
• Molecular Formula: C42H47Cl2N5O7
• Molecular Weight: 804.77 g/mol
• Exact Mass: 803.29
• IUPAC Name: (2S)-2-[[4-[[3-[3-[3-(4-acetamidopiperidin-1-yl)propoxy]-2-chlorophenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
• SMILES: CC(=O)NC1CCN(CCCOc2cccc(-c3cccc(COc4cc(OCc5cncc(C#N)c5)c(CN[C@@](C)(CO)C(=O)O)cc4Cl)c3C)c2Cl)CC1
• InChI: InChI=1S/C42H47Cl2N5O7/c1-27-31(7-4-8-34(27)35-9-5-10-37(40(35)44)54-16-6-13-49-14-11-33(12-15-49)48-28(2)51)25-56-39-19-38(55-24-30-17-29(20-45)21-46-22-30)32(18-36(39)43)23-47-42(3,26-50)41(52)53/h4-5,7-10,17-19,21-22,33,47,50H,6,11-16,23-26H2,1-3H3,(H,48,51)(H,52,53)/t42-/m0/s1
• InChIKey: AWLFRZVSJIVGAS-WBCKFURZSA-N
• XLogP: 6.69
• TPSA: 166.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.77
LogP ≤ 5	6.69
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 (2S)-2-[[4-[[3-[3-[3-(4-acetamidopiperidin-1-yl)propoxy]-2-chlorophenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The IUPAC name of (2S)-2-[[4-[[3-[3-[3-(4-acetamidopiperidin-1-yl)propoxy]-2-chlorophenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (CID 157251944) is (2S)-2-[[4-[[3-[3-[3-(4-acetamidopiperidin-1-yl)propoxy]-2-chlorophenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

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

The canonical SMILES for (2S)-2-[[4-[[3-[3-[3-(4-acetamidopiperidin-1-yl)propoxy]-2-chlorophenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is CC(=O)NC1CCN(CCCOc2cccc(-c3cccc(COc4cc(OCc5cncc(C#N)c5)c(CN[C@@](C)(CO)C(=O)O)cc4Cl)c3C)c2Cl)CC1.

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

The InChIKey is AWLFRZVSJIVGAS-WBCKFURZSA-N. The full InChI is InChI=1S/C42H47Cl2N5O7/c1-27-31(7-4-8-34(27)35-9-5-10-37(40(35)44)54-16-6-13-49-14-11-33(12-15-49)48-28(2)51)25-56-39-19-38(55-24-30-17-29(20-45)21-46-22-30)32(18-36(39)43)23-47-42(3,26-50)41(52)53/h4-5,7-10,17-19,21-22,33,47,50H,6,11-16,23-26H2,1-3H3,(H,48,51)(H,52,53)/t42-/m0/s1.

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

(2S)-2-[[4-[[3-[3-[3-(4-acetamidopiperidin-1-yl)propoxy]-2-chlorophenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 804.77 g/mol, XLogP of 6.69, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[[3-[3-[3-(4-acetamidopiperidin-1-yl)propoxy]-2-chlorophenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 157251944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).