(2S)-2-[[4-[[3-[3-[[4-[[[(2S)-2-carboxy-1-hydroxypropan-2-yl]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]-3-hydroxy-2-methylpropanoic acid

C54H58Cl2N6O10 — CID 134298883

About (2S)-2-[[4-[[3-[3-[[4-[[[(2S)-2-carboxy-1-hydroxypropan-2-yl]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]-3-hydroxy-2-methylpropanoic acid

(2S)-2-[[4-[[3-[3-[[4-[[[(2S)-2-carboxy-1-hydroxypropan-2-yl]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]-3-hydroxy-2-methylpropanoic acid (PubChem CID 134298883) has the molecular formula C54H58Cl2N6O10 and a molecular weight of 1022.00 g/mol. Its IUPAC name is (2S)-2-[[4-[[3-[3-[[4-[[[(2S)-2-carboxy-1-hydroxypropan-2-yl]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]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[[3-[3-[[4-[[[(2S)-2-carboxy-1-hydroxypropan-2-yl]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]-3-hydroxy-2-methylpropanoic acid
• PubChem CID: 134298883
• Molecular Formula: C54H58Cl2N6O10
• Molecular Weight: 1022.00 g/mol
• Exact Mass: 1020.36
• IUPAC Name: (2S)-2-[[4-[[3-[3-[[4-[[[(2S)-2-carboxy-1-hydroxypropan-2-yl]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]-3-hydroxy-2-methylpropanoic acid
• SMILES: C/N=C/c1cncc(COc2cc(OCc3cccc(-c4cccc(COc5cc(OCc6cncc(/C=N/C)c6)c(CN[C@@](C)(CO)C(=O)O)cc5Cl)c4C)c3C)c(Cl)cc2CN[C@@](C)(CO)C(=O)O)c1
• InChI: InChI=1S/C54H58Cl2N6O10/c1-33-39(29-71-49-17-47(69-27-37-13-35(19-57-5)21-59-23-37)41(15-45(49)55)25-61-53(3,31-63)51(65)66)9-7-11-43(33)44-12-8-10-40(34(44)2)30-72-50-18-48(70-28-38-14-36(20-58-6)22-60-24-38)42(16-46(50)56)26-62-54(4,32-64)52(67)68/h7-24,61-64H,25-32H2,1-6H3,(H,65,66)(H,67,68)/b57-19+,58-20+/t53-,54-/m0/s1
• InChIKey: YTCUVBNJOXKNQV-KHTSPQQYSA-N
• XLogP: 8.33
• TPSA: 226.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• 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-[[[(2S)-2-carboxy-1-hydroxypropan-2-yl]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]-3-hydroxy-2-methylpropanoic acid?

The IUPAC name of (2S)-2-[[4-[[3-[3-[[4-[[[(2S)-2-carboxy-1-hydroxypropan-2-yl]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]-3-hydroxy-2-methylpropanoic acid (CID 134298883) is (2S)-2-[[4-[[3-[3-[[4-[[[(2S)-2-carboxy-1-hydroxypropan-2-yl]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]-3-hydroxy-2-methylpropanoic acid.

What is the SMILES notation for (2S)-2-[[4-[[3-[3-[[4-[[[(2S)-2-carboxy-1-hydroxypropan-2-yl]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]-3-hydroxy-2-methylpropanoic acid?

The canonical SMILES for (2S)-2-[[4-[[3-[3-[[4-[[[(2S)-2-carboxy-1-hydroxypropan-2-yl]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]-3-hydroxy-2-methylpropanoic acid is C/N=C/c1cncc(COc2cc(OCc3cccc(-c4cccc(COc5cc(OCc6cncc(/C=N/C)c6)c(CN[C@@](C)(CO)C(=O)O)cc5Cl)c4C)c3C)c(Cl)cc2CN[C@@](C)(CO)C(=O)O)c1.

What is the InChIKey of (2S)-2-[[4-[[3-[3-[[4-[[[(2S)-2-carboxy-1-hydroxypropan-2-yl]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]-3-hydroxy-2-methylpropanoic acid?

The InChIKey is YTCUVBNJOXKNQV-KHTSPQQYSA-N. The full InChI is InChI=1S/C54H58Cl2N6O10/c1-33-39(29-71-49-17-47(69-27-37-13-35(19-57-5)21-59-23-37)41(15-45(49)55)25-61-53(3,31-63)51(65)66)9-7-11-43(33)44-12-8-10-40(34(44)2)30-72-50-18-48(70-28-38-14-36(20-58-6)22-60-24-38)42(16-46(50)56)26-62-54(4,32-64)52(67)68/h7-24,61-64H,25-32H2,1-6H3,(H,65,66)(H,67,68)/b57-19+,58-20+/t53-,54-/m0/s1.

What are the key properties of (2S)-2-[[4-[[3-[3-[[4-[[[(2S)-2-carboxy-1-hydroxypropan-2-yl]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]-3-hydroxy-2-methylpropanoic acid?

(2S)-2-[[4-[[3-[3-[[4-[[[(2S)-2-carboxy-1-hydroxypropan-2-yl]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]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 1022.00 g/mol, XLogP of 8.33, 25 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-[[[(2S)-2-carboxy-1-hydroxypropan-2-yl]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]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 134298883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).