[4-[3-chloro-4-[2-chloro-3-[4-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl 2-aminoacetate

C33H32Cl3N5O5 — CID 175512851

About [4-[3-chloro-4-[2-chloro-3-[4-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl 2-aminoacetate

[4-[3-chloro-4-[2-chloro-3-[4-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl 2-aminoacetate (PubChem CID 175512851) has the molecular formula C33H32Cl3N5O5 and a molecular weight of 685.01 g/mol. Its IUPAC name is [4-[3-chloro-4-[2-chloro-3-[4-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl 2-aminoacetate.

Molecular Properties

• Compound Name: [4-[3-chloro-4-[2-chloro-3-[4-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl 2-aminoacetate
• PubChem CID: 175512851
• Molecular Formula: C33H32Cl3N5O5
• Molecular Weight: 685.01 g/mol
• Exact Mass: 683.15
• IUPAC Name: [4-[3-chloro-4-[2-chloro-3-[4-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl 2-aminoacetate
• SMILES: COc1cc(-c2nccc(-c3cccc(-c4cc(Cl)c(CNC[C@@H]5CCC(=O)N5)c(OC)n4)c3Cl)c2Cl)ccc1COC(=O)CN
• InChI: InChI=1S/C33H32Cl3N5O5/c1-44-27-12-18(6-7-19(27)17-46-29(43)14-37)32-31(36)22(10-11-39-32)21-4-3-5-23(30(21)35)26-13-25(34)24(33(41-26)45-2)16-38-15-20-8-9-28(42)40-20/h3-7,10-13,20,38H,8-9,14-17,37H2,1-2H3,(H,40,42)/t20-/m0/s1
• InChIKey: DTYBBVVONHHTDC-FQEVSTJZSA-N
• XLogP: 5.83
• TPSA: 137.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.01
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [4-[3-chloro-4-[2-chloro-3-[4-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl 2-aminoacetate?

The IUPAC name of [4-[3-chloro-4-[2-chloro-3-[4-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl 2-aminoacetate (CID 175512851) is [4-[3-chloro-4-[2-chloro-3-[4-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl 2-aminoacetate.

What is the SMILES notation for [4-[3-chloro-4-[2-chloro-3-[4-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl 2-aminoacetate?

The canonical SMILES for [4-[3-chloro-4-[2-chloro-3-[4-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl 2-aminoacetate is COc1cc(-c2nccc(-c3cccc(-c4cc(Cl)c(CNC[C@@H]5CCC(=O)N5)c(OC)n4)c3Cl)c2Cl)ccc1COC(=O)CN.

What is the InChIKey of [4-[3-chloro-4-[2-chloro-3-[4-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl 2-aminoacetate?

The InChIKey is DTYBBVVONHHTDC-FQEVSTJZSA-N. The full InChI is InChI=1S/C33H32Cl3N5O5/c1-44-27-12-18(6-7-19(27)17-46-29(43)14-37)32-31(36)22(10-11-39-32)21-4-3-5-23(30(21)35)26-13-25(34)24(33(41-26)45-2)16-38-15-20-8-9-28(42)40-20/h3-7,10-13,20,38H,8-9,14-17,37H2,1-2H3,(H,40,42)/t20-/m0/s1.

What are the key properties of [4-[3-chloro-4-[2-chloro-3-[4-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl 2-aminoacetate?

[4-[3-chloro-4-[2-chloro-3-[4-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl 2-aminoacetate has a molecular weight of 685.01 g/mol, XLogP of 5.83, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-chloro-4-[2-chloro-3-[4-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl 2-aminoacetate is sourced from PubChem (CID 175512851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).