methyl (2S,3R)-2-[[2-[[5-(2H-azirin-2-yl)-3-pyridinyl]methoxy]-4-[[3-[3-[[5-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-2-chloro-4-[[[(2S,3R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chlorophenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]butanoate

C64H74Cl2N6O10 — CID 167074085

About methyl (2S,3R)-2-[[2-[[5-(2H-azirin-2-yl)-3-pyridinyl]methoxy]-4-[[3-[3-[[5-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-2-chloro-4-[[[(2S,3R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chlorophenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]butanoate

methyl (2S,3R)-2-[[2-[[5-(2H-azirin-2-yl)-3-pyridinyl]methoxy]-4-[[3-[3-[[5-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-2-chloro-4-[[[(2S,3R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chlorophenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]butanoate (PubChem CID 167074085) has the molecular formula C64H74Cl2N6O10 and a molecular weight of 1158.23 g/mol. Its IUPAC name is methyl (2S,3R)-2-[[2-[[5-(2H-azirin-2-yl)-3-pyridinyl]methoxy]-4-[[3-[3-[[5-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-2-chloro-4-[[[(2S,3R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chlorophenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]butanoate.

Molecular Properties

• Compound Name: methyl (2S,3R)-2-[[2-[[5-(2H-azirin-2-yl)-3-pyridinyl]methoxy]-4-[[3-[3-[[5-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-2-chloro-4-[[[(2S,3R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chlorophenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]butanoate
• PubChem CID: 167074085
• Molecular Formula: C64H74Cl2N6O10
• Molecular Weight: 1158.23 g/mol
• Exact Mass: 1156.48
• IUPAC Name: methyl (2S,3R)-2-[[2-[[5-(2H-azirin-2-yl)-3-pyridinyl]methoxy]-4-[[3-[3-[[5-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-2-chloro-4-[[[(2S,3R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chlorophenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]butanoate
• SMILES: COC(=O)[C@@H](NCc1cc(Cl)c(OCc2cccc(-c3cccc(COc4cc(OCc5cncc(C6C=N6)c5)c(CN[C@H](C(=O)OC)[C@@H](C)OC(C)(C)C)cc4Cl)c3C)c2C)cc1OCc1cncc(C2=NC2)c1)[C@@H](C)OC(C)(C)C
• InChI: InChI=1S/C64H74Cl2N6O10/c1-37-43(35-79-57-23-55(77-33-41-19-45(27-67-25-41)53-31-69-53)47(21-51(57)65)29-71-59(61(73)75-11)39(3)81-63(5,6)7)15-13-17-49(37)50-18-14-16-44(38(50)2)36-80-58-24-56(78-34-42-20-46(28-68-26-42)54-32-70-54)48(22-52(58)66)30-72-60(62(74)76-12)40(4)82-64(8,9)10/h13-28,31,39-40,53,59-60,71-72H,29-30,32-36H2,1-12H3/t39-,40-,53?,59+,60+/m1/s1
• InChIKey: HURGPMDJHMLCNU-FPQYRGEUSA-N
• XLogP: 11.98
• TPSA: 182.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 27
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1158.23
LogP ≤ 5	11.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-[[2-[[5-(2H-azirin-2-yl)-3-pyridinyl]methoxy]-4-[[3-[3-[[5-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-2-chloro-4-[[[(2S,3R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chlorophenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]butanoate?

The IUPAC name of methyl (2S,3R)-2-[[2-[[5-(2H-azirin-2-yl)-3-pyridinyl]methoxy]-4-[[3-[3-[[5-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-2-chloro-4-[[[(2S,3R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chlorophenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]butanoate (CID 167074085) is methyl (2S,3R)-2-[[2-[[5-(2H-azirin-2-yl)-3-pyridinyl]methoxy]-4-[[3-[3-[[5-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-2-chloro-4-[[[(2S,3R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chlorophenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]butanoate.

What is the SMILES notation for methyl (2S,3R)-2-[[2-[[5-(2H-azirin-2-yl)-3-pyridinyl]methoxy]-4-[[3-[3-[[5-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-2-chloro-4-[[[(2S,3R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chlorophenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]butanoate?

The canonical SMILES for methyl (2S,3R)-2-[[2-[[5-(2H-azirin-2-yl)-3-pyridinyl]methoxy]-4-[[3-[3-[[5-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-2-chloro-4-[[[(2S,3R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chlorophenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]butanoate is COC(=O)[C@@H](NCc1cc(Cl)c(OCc2cccc(-c3cccc(COc4cc(OCc5cncc(C6C=N6)c5)c(CN[C@H](C(=O)OC)[C@@H](C)OC(C)(C)C)cc4Cl)c3C)c2C)cc1OCc1cncc(C2=NC2)c1)[C@@H](C)OC(C)(C)C.

What is the InChIKey of methyl (2S,3R)-2-[[2-[[5-(2H-azirin-2-yl)-3-pyridinyl]methoxy]-4-[[3-[3-[[5-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-2-chloro-4-[[[(2S,3R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chlorophenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]butanoate?

The InChIKey is HURGPMDJHMLCNU-FPQYRGEUSA-N. The full InChI is InChI=1S/C64H74Cl2N6O10/c1-37-43(35-79-57-23-55(77-33-41-19-45(27-67-25-41)53-31-69-53)47(21-51(57)65)29-71-59(61(73)75-11)39(3)81-63(5,6)7)15-13-17-49(37)50-18-14-16-44(38(50)2)36-80-58-24-56(78-34-42-20-46(28-68-26-42)54-32-70-54)48(22-52(58)66)30-72-60(62(74)76-12)40(4)82-64(8,9)10/h13-28,31,39-40,53,59-60,71-72H,29-30,32-36H2,1-12H3/t39-,40-,53?,59+,60+/m1/s1.

What are the key properties of methyl (2S,3R)-2-[[2-[[5-(2H-azirin-2-yl)-3-pyridinyl]methoxy]-4-[[3-[3-[[5-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-2-chloro-4-[[[(2S,3R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chlorophenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]butanoate?

methyl (2S,3R)-2-[[2-[[5-(2H-azirin-2-yl)-3-pyridinyl]methoxy]-4-[[3-[3-[[5-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-2-chloro-4-[[[(2S,3R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chlorophenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]butanoate has a molecular weight of 1158.23 g/mol, XLogP of 11.98, 27 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3R)-2-[[2-[[5-(2H-azirin-2-yl)-3-pyridinyl]methoxy]-4-[[3-[3-[[5-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-2-chloro-4-[[[(2S,3R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chlorophenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]butanoate is sourced from PubChem (CID 167074085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).