methyl (2S,3S)-2-[[4-[[3-[3-[[5-[[5-(2H-azirin-2-yl)-3-pyridinyl]methoxy]-2-chloro-4-[[[(2S,3S)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-3-hydroxybutanoate

C56H60Cl2N6O10 — CID 134299041

About methyl (2S,3S)-2-[[4-[[3-[3-[[5-[[5-(2H-azirin-2-yl)-3-pyridinyl]methoxy]-2-chloro-4-[[[(2S,3S)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-3-hydroxybutanoate

methyl (2S,3S)-2-[[4-[[3-[3-[[5-[[5-(2H-azirin-2-yl)-3-pyridinyl]methoxy]-2-chloro-4-[[[(2S,3S)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-3-hydroxybutanoate (PubChem CID 134299041) has the molecular formula C56H60Cl2N6O10 and a molecular weight of 1048.03 g/mol. Its IUPAC name is methyl (2S,3S)-2-[[4-[[3-[3-[[5-[[5-(2H-azirin-2-yl)-3-pyridinyl]methoxy]-2-chloro-4-[[[(2S,3S)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-3-hydroxybutanoate.

Molecular Properties

• Compound Name: methyl (2S,3S)-2-[[4-[[3-[3-[[5-[[5-(2H-azirin-2-yl)-3-pyridinyl]methoxy]-2-chloro-4-[[[(2S,3S)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-3-hydroxybutanoate
• PubChem CID: 134299041
• Molecular Formula: C56H60Cl2N6O10
• Molecular Weight: 1048.03 g/mol
• Exact Mass: 1046.37
• IUPAC Name: methyl (2S,3S)-2-[[4-[[3-[3-[[5-[[5-(2H-azirin-2-yl)-3-pyridinyl]methoxy]-2-chloro-4-[[[(2S,3S)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-3-hydroxybutanoate
• SMILES: C/N=C/c1cncc(COc2cc(OCc3cccc(-c4cccc(COc5cc(OCc6cncc(C7C=N7)c6)c(CN[C@H](C(=O)OC)[C@H](C)O)cc5Cl)c4C)c3C)c(Cl)cc2CN[C@H](C(=O)OC)[C@H](C)O)c1
• InChI: InChI=1S/C56H60Cl2N6O10/c1-32-39(30-73-51-18-49(71-28-37-14-36(20-59-5)21-60-22-37)42(16-46(51)57)25-63-53(34(3)65)55(67)69-6)10-8-12-44(32)45-13-9-11-40(33(45)2)31-74-52-19-50(72-29-38-15-41(24-61-23-38)48-27-62-48)43(17-47(52)58)26-64-54(35(4)66)56(68)70-7/h8-24,27,34-35,48,53-54,63-66H,25-26,28-31H2,1-7H3/b59-20+/t34-,35-,48?,53-,54-/m0/s1
• InChIKey: GPLNDISANHBWCJ-VNSZSIDCSA-N
• XLogP: 8.58
• TPSA: 204.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 25
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1048.03
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-[[4-[[3-[3-[[5-[[5-(2H-azirin-2-yl)-3-pyridinyl]methoxy]-2-chloro-4-[[[(2S,3S)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-3-hydroxybutanoate?

The IUPAC name of methyl (2S,3S)-2-[[4-[[3-[3-[[5-[[5-(2H-azirin-2-yl)-3-pyridinyl]methoxy]-2-chloro-4-[[[(2S,3S)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-3-hydroxybutanoate (CID 134299041) is methyl (2S,3S)-2-[[4-[[3-[3-[[5-[[5-(2H-azirin-2-yl)-3-pyridinyl]methoxy]-2-chloro-4-[[[(2S,3S)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-3-hydroxybutanoate.

What is the SMILES notation for methyl (2S,3S)-2-[[4-[[3-[3-[[5-[[5-(2H-azirin-2-yl)-3-pyridinyl]methoxy]-2-chloro-4-[[[(2S,3S)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-3-hydroxybutanoate?

The canonical SMILES for methyl (2S,3S)-2-[[4-[[3-[3-[[5-[[5-(2H-azirin-2-yl)-3-pyridinyl]methoxy]-2-chloro-4-[[[(2S,3S)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-3-hydroxybutanoate is C/N=C/c1cncc(COc2cc(OCc3cccc(-c4cccc(COc5cc(OCc6cncc(C7C=N7)c6)c(CN[C@H](C(=O)OC)[C@H](C)O)cc5Cl)c4C)c3C)c(Cl)cc2CN[C@H](C(=O)OC)[C@H](C)O)c1.

What is the InChIKey of methyl (2S,3S)-2-[[4-[[3-[3-[[5-[[5-(2H-azirin-2-yl)-3-pyridinyl]methoxy]-2-chloro-4-[[[(2S,3S)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-3-hydroxybutanoate?

The InChIKey is GPLNDISANHBWCJ-VNSZSIDCSA-N. The full InChI is InChI=1S/C56H60Cl2N6O10/c1-32-39(30-73-51-18-49(71-28-37-14-36(20-59-5)21-60-22-37)42(16-46(51)57)25-63-53(34(3)65)55(67)69-6)10-8-12-44(32)45-13-9-11-40(33(45)2)31-74-52-19-50(72-29-38-15-41(24-61-23-38)48-27-62-48)43(17-47(52)58)26-64-54(35(4)66)56(68)70-7/h8-24,27,34-35,48,53-54,63-66H,25-26,28-31H2,1-7H3/b59-20+/t34-,35-,48?,53-,54-/m0/s1.

What are the key properties of methyl (2S,3S)-2-[[4-[[3-[3-[[5-[[5-(2H-azirin-2-yl)-3-pyridinyl]methoxy]-2-chloro-4-[[[(2S,3S)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-3-hydroxybutanoate?

methyl (2S,3S)-2-[[4-[[3-[3-[[5-[[5-(2H-azirin-2-yl)-3-pyridinyl]methoxy]-2-chloro-4-[[[(2S,3S)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-3-hydroxybutanoate has a molecular weight of 1048.03 g/mol, XLogP of 8.58, 25 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S)-2-[[4-[[3-[3-[[5-[[5-(2H-azirin-2-yl)-3-pyridinyl]methoxy]-2-chloro-4-[[[(2S,3S)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-3-hydroxybutanoate is sourced from PubChem (CID 134299041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).