(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-[[2-(1H-imidazol-5-yl)ethylamino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid

C45H45ClN6O5 — CID 135361728

About (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-[[2-(1H-imidazol-5-yl)ethylamino]methyl]phenyl]-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-[4-[[2-(1H-imidazol-5-yl)ethylamino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (PubChem CID 135361728) has the molecular formula C45H45ClN6O5 and a molecular weight of 785.34 g/mol. Its IUPAC name is (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-[[2-(1H-imidazol-5-yl)ethylamino]methyl]phenyl]-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-[4-[[2-(1H-imidazol-5-yl)ethylamino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
• PubChem CID: 135361728
• Molecular Formula: C45H45ClN6O5
• Molecular Weight: 785.34 g/mol
• Exact Mass: 784.31
• IUPAC Name: (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-[[2-(1H-imidazol-5-yl)ethylamino]methyl]phenyl]-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(-c2ccc(CNCCc3cnc[nH]3)cc2)c1C
• InChI: InChI=1S/C45H45ClN6O5/c1-29-35(6-4-8-39(29)40-9-5-7-38(30(40)2)34-12-10-31(11-13-34)20-48-15-14-37-24-50-28-51-37)26-57-43-18-42(56-25-33-16-32(19-47)21-49-22-33)36(17-41(43)46)23-52-45(3,27-53)44(54)55/h4-13,16-18,21-22,24,28,48,52-53H,14-15,20,23,25-27H2,1-3H3,(H,50,51)(H,54,55)/t45-/m0/s1
• InChIKey: RXFCEFOCXAPGPC-GWHBCOKCSA-N
• XLogP: 7.70
• TPSA: 165.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.34
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	5
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-[[3-[3-[4-[[2-(1H-imidazol-5-yl)ethylamino]methyl]phenyl]-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-[4-[[2-(1H-imidazol-5-yl)ethylamino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (CID 135361728) is (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-[[2-(1H-imidazol-5-yl)ethylamino]methyl]phenyl]-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-[4-[[2-(1H-imidazol-5-yl)ethylamino]methyl]phenyl]-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-[4-[[2-(1H-imidazol-5-yl)ethylamino]methyl]phenyl]-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(-c2ccc(CNCCc3cnc[nH]3)cc2)c1C.

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

The InChIKey is RXFCEFOCXAPGPC-GWHBCOKCSA-N. The full InChI is InChI=1S/C45H45ClN6O5/c1-29-35(6-4-8-39(29)40-9-5-7-38(30(40)2)34-12-10-31(11-13-34)20-48-15-14-37-24-50-28-51-37)26-57-43-18-42(56-25-33-16-32(19-47)21-49-22-33)36(17-41(43)46)23-52-45(3,27-53)44(54)55/h4-13,16-18,21-22,24,28,48,52-53H,14-15,20,23,25-27H2,1-3H3,(H,50,51)(H,54,55)/t45-/m0/s1.

What are the key properties of (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-[[2-(1H-imidazol-5-yl)ethylamino]methyl]phenyl]-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-[4-[[2-(1H-imidazol-5-yl)ethylamino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 785.34 g/mol, XLogP of 7.70, 18 rotatable bonds, 5 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-[[3-[3-[4-[[2-(1H-imidazol-5-yl)ethylamino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 135361728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).