(2R,3S)-2-[[2-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-4-[[3-[3-[[5-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-4-[[[(1R,2S)-1-carboxy-2-hydroxypropyl]amino]methyl]-2-chlorophenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chlorophenyl]methylamino]-3-hydroxybutanoic acid

C54H54Cl2N6O10 — CID 142298888

About (2R,3S)-2-[[2-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-4-[[3-[3-[[5-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-4-[[[(1R,2S)-1-carboxy-2-hydroxypropyl]amino]methyl]-2-chlorophenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chlorophenyl]methylamino]-3-hydroxybutanoic acid

(2R,3S)-2-[[2-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-4-[[3-[3-[[5-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-4-[[[(1R,2S)-1-carboxy-2-hydroxypropyl]amino]methyl]-2-chlorophenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chlorophenyl]methylamino]-3-hydroxybutanoic acid (PubChem CID 142298888) has the molecular formula C54H54Cl2N6O10 and a molecular weight of 1017.96 g/mol. Its IUPAC name is (2R,3S)-2-[[2-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-4-[[3-[3-[[5-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-4-[[[(1R,2S)-1-carboxy-2-hydroxypropyl]amino]methyl]-2-chlorophenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chlorophenyl]methylamino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (2R,3S)-2-[[2-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-4-[[3-[3-[[5-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-4-[[[(1R,2S)-1-carboxy-2-hydroxypropyl]amino]methyl]-2-chlorophenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chlorophenyl]methylamino]-3-hydroxybutanoic acid
• PubChem CID: 142298888
• Molecular Formula: C54H54Cl2N6O10
• Molecular Weight: 1017.96 g/mol
• Exact Mass: 1016.33
• IUPAC Name: (2R,3S)-2-[[2-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-4-[[3-[3-[[5-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-4-[[[(1R,2S)-1-carboxy-2-hydroxypropyl]amino]methyl]-2-chlorophenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chlorophenyl]methylamino]-3-hydroxybutanoic acid
• SMILES: Cc1c(COc2cc(OCc3cncc(C4=NC4)c3)c(CN[C@@H](C(=O)O)[C@H](C)O)cc2Cl)cccc1-c1cccc(COc2cc(OCc3cncc(C4=NC4)c3)c(CN[C@@H](C(=O)O)[C@H](C)O)cc2Cl)c1C
• InChI: InChI=1S/C54H54Cl2N6O10/c1-29-35(27-71-49-15-47(69-25-33-11-37(19-57-17-33)45-23-59-45)39(13-43(49)55)21-61-51(31(3)63)53(65)66)7-5-9-41(29)42-10-6-8-36(30(42)2)28-72-50-16-48(70-26-34-12-38(20-58-18-34)46-24-60-46)40(14-44(50)56)22-62-52(32(4)64)54(67)68/h5-20,31-32,51-52,61-64H,21-28H2,1-4H3,(H,65,66)(H,67,68)/t31-,32-,51+,52+/m0/s1
• InChIKey: AMLBQVGZISCATA-BITRJVQGSA-N
• XLogP: 7.84
• 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	1017.96
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[[2-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-4-[[3-[3-[[5-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-4-[[[(1R,2S)-1-carboxy-2-hydroxypropyl]amino]methyl]-2-chlorophenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chlorophenyl]methylamino]-3-hydroxybutanoic acid?

The IUPAC name of (2R,3S)-2-[[2-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-4-[[3-[3-[[5-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-4-[[[(1R,2S)-1-carboxy-2-hydroxypropyl]amino]methyl]-2-chlorophenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chlorophenyl]methylamino]-3-hydroxybutanoic acid (CID 142298888) is (2R,3S)-2-[[2-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-4-[[3-[3-[[5-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-4-[[[(1R,2S)-1-carboxy-2-hydroxypropyl]amino]methyl]-2-chlorophenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chlorophenyl]methylamino]-3-hydroxybutanoic acid.

What is the SMILES notation for (2R,3S)-2-[[2-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-4-[[3-[3-[[5-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-4-[[[(1R,2S)-1-carboxy-2-hydroxypropyl]amino]methyl]-2-chlorophenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chlorophenyl]methylamino]-3-hydroxybutanoic acid?

The canonical SMILES for (2R,3S)-2-[[2-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-4-[[3-[3-[[5-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-4-[[[(1R,2S)-1-carboxy-2-hydroxypropyl]amino]methyl]-2-chlorophenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chlorophenyl]methylamino]-3-hydroxybutanoic acid is Cc1c(COc2cc(OCc3cncc(C4=NC4)c3)c(CN[C@@H](C(=O)O)[C@H](C)O)cc2Cl)cccc1-c1cccc(COc2cc(OCc3cncc(C4=NC4)c3)c(CN[C@@H](C(=O)O)[C@H](C)O)cc2Cl)c1C.

What is the InChIKey of (2R,3S)-2-[[2-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-4-[[3-[3-[[5-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-4-[[[(1R,2S)-1-carboxy-2-hydroxypropyl]amino]methyl]-2-chlorophenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chlorophenyl]methylamino]-3-hydroxybutanoic acid?

The InChIKey is AMLBQVGZISCATA-BITRJVQGSA-N. The full InChI is InChI=1S/C54H54Cl2N6O10/c1-29-35(27-71-49-15-47(69-25-33-11-37(19-57-17-33)45-23-59-45)39(13-43(49)55)21-61-51(31(3)63)53(65)66)7-5-9-41(29)42-10-6-8-36(30(42)2)28-72-50-16-48(70-26-34-12-38(20-58-18-34)46-24-60-46)40(14-44(50)56)22-62-52(32(4)64)54(67)68/h5-20,31-32,51-52,61-64H,21-28H2,1-4H3,(H,65,66)(H,67,68)/t31-,32-,51+,52+/m0/s1.

What are the key properties of (2R,3S)-2-[[2-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-4-[[3-[3-[[5-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-4-[[[(1R,2S)-1-carboxy-2-hydroxypropyl]amino]methyl]-2-chlorophenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chlorophenyl]methylamino]-3-hydroxybutanoic acid?

(2R,3S)-2-[[2-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-4-[[3-[3-[[5-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-4-[[[(1R,2S)-1-carboxy-2-hydroxypropyl]amino]methyl]-2-chlorophenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chlorophenyl]methylamino]-3-hydroxybutanoic acid has a molecular weight of 1017.96 g/mol, XLogP of 7.84, 25 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-2-[[2-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-4-[[3-[3-[[5-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-4-[[[(1R,2S)-1-carboxy-2-hydroxypropyl]amino]methyl]-2-chlorophenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chlorophenyl]methylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 142298888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).