(2S)-2-[[4-[[3-[3-[[4-[[[(1S)-1-carboxy-3-hydroxypropyl]amino]methyl]-2-chloro-5-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-4-hydroxybutanoic acid

C54H58Cl2N6O10 — CID 134299147

About (2S)-2-[[4-[[3-[3-[[4-[[[(1S)-1-carboxy-3-hydroxypropyl]amino]methyl]-2-chloro-5-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-4-hydroxybutanoic acid

(2S)-2-[[4-[[3-[3-[[4-[[[(1S)-1-carboxy-3-hydroxypropyl]amino]methyl]-2-chloro-5-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-4-hydroxybutanoic acid (PubChem CID 134299147) has the molecular formula C54H58Cl2N6O10 and a molecular weight of 1022.00 g/mol. Its IUPAC name is (2S)-2-[[4-[[3-[3-[[4-[[[(1S)-1-carboxy-3-hydroxypropyl]amino]methyl]-2-chloro-5-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-4-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[[3-[3-[[4-[[[(1S)-1-carboxy-3-hydroxypropyl]amino]methyl]-2-chloro-5-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-4-hydroxybutanoic acid
• PubChem CID: 134299147
• Molecular Formula: C54H58Cl2N6O10
• Molecular Weight: 1022.00 g/mol
• Exact Mass: 1020.36
• IUPAC Name: (2S)-2-[[4-[[3-[3-[[4-[[[(1S)-1-carboxy-3-hydroxypropyl]amino]methyl]-2-chloro-5-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-4-hydroxybutanoic acid
• SMILES: C/N=C/c1cncc(COc2cc(OCc3cccc(-c4cccc(COc5cc(OCc6cncc(/C=N/C)c6)c(CN[C@@H](CCO)C(=O)O)cc5Cl)c4C)c3C)c(Cl)cc2CN[C@@H](CCO)C(=O)O)c1
• InChI: InChI=1S/C54H58Cl2N6O10/c1-33-39(31-71-51-19-49(69-29-37-15-35(21-57-3)23-59-25-37)41(17-45(51)55)27-61-47(11-13-63)53(65)66)7-5-9-43(33)44-10-6-8-40(34(44)2)32-72-52-20-50(70-30-38-16-36(22-58-4)24-60-26-38)42(18-46(52)56)28-62-48(12-14-64)54(67)68/h5-10,15-26,47-48,61-64H,11-14,27-32H2,1-4H3,(H,65,66)(H,67,68)/b57-21+,58-22+/t47-,48-/m0/s1
• InChIKey: KLIKIWJLSBYUEJ-GLXWKHBISA-N
• XLogP: 8.33
• TPSA: 226.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 27
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1022.00
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[3-[3-[[4-[[[(1S)-1-carboxy-3-hydroxypropyl]amino]methyl]-2-chloro-5-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-4-hydroxybutanoic acid?

The IUPAC name of (2S)-2-[[4-[[3-[3-[[4-[[[(1S)-1-carboxy-3-hydroxypropyl]amino]methyl]-2-chloro-5-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-4-hydroxybutanoic acid (CID 134299147) is (2S)-2-[[4-[[3-[3-[[4-[[[(1S)-1-carboxy-3-hydroxypropyl]amino]methyl]-2-chloro-5-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-4-hydroxybutanoic acid.

What is the SMILES notation for (2S)-2-[[4-[[3-[3-[[4-[[[(1S)-1-carboxy-3-hydroxypropyl]amino]methyl]-2-chloro-5-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-4-hydroxybutanoic acid?

The canonical SMILES for (2S)-2-[[4-[[3-[3-[[4-[[[(1S)-1-carboxy-3-hydroxypropyl]amino]methyl]-2-chloro-5-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-4-hydroxybutanoic acid is C/N=C/c1cncc(COc2cc(OCc3cccc(-c4cccc(COc5cc(OCc6cncc(/C=N/C)c6)c(CN[C@@H](CCO)C(=O)O)cc5Cl)c4C)c3C)c(Cl)cc2CN[C@@H](CCO)C(=O)O)c1.

What is the InChIKey of (2S)-2-[[4-[[3-[3-[[4-[[[(1S)-1-carboxy-3-hydroxypropyl]amino]methyl]-2-chloro-5-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-4-hydroxybutanoic acid?

The InChIKey is KLIKIWJLSBYUEJ-GLXWKHBISA-N. The full InChI is InChI=1S/C54H58Cl2N6O10/c1-33-39(31-71-51-19-49(69-29-37-15-35(21-57-3)23-59-25-37)41(17-45(51)55)27-61-47(11-13-63)53(65)66)7-5-9-43(33)44-10-6-8-40(34(44)2)32-72-52-20-50(70-30-38-16-36(22-58-4)24-60-26-38)42(18-46(52)56)28-62-48(12-14-64)54(67)68/h5-10,15-26,47-48,61-64H,11-14,27-32H2,1-4H3,(H,65,66)(H,67,68)/b57-21+,58-22+/t47-,48-/m0/s1.

What are the key properties of (2S)-2-[[4-[[3-[3-[[4-[[[(1S)-1-carboxy-3-hydroxypropyl]amino]methyl]-2-chloro-5-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-4-hydroxybutanoic acid?

(2S)-2-[[4-[[3-[3-[[4-[[[(1S)-1-carboxy-3-hydroxypropyl]amino]methyl]-2-chloro-5-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-4-hydroxybutanoic acid has a molecular weight of 1022.00 g/mol, XLogP of 8.33, 27 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[[3-[3-[[4-[[[(1S)-1-carboxy-3-hydroxypropyl]amino]methyl]-2-chloro-5-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-4-hydroxybutanoic acid is sourced from PubChem (CID 134299147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).