2-[[4-[[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]methyl]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]acetic acid

C34H32Cl2N6O4S — CID 163410835

About 2-[[4-[[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]methyl]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]acetic acid

2-[[4-[[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]methyl]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]acetic acid (PubChem CID 163410835) has the molecular formula C34H32Cl2N6O4S and a molecular weight of 691.64 g/mol. Its IUPAC name is 2-[[4-[[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]methyl]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]methyl]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]acetic acid
• PubChem CID: 163410835
• Molecular Formula: C34H32Cl2N6O4S
• Molecular Weight: 691.64 g/mol
• Exact Mass: 690.16
• IUPAC Name: 2-[[4-[[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]methyl]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]acetic acid
• SMILES: COc1nc(-c2cccc(-c3cccc(Cc4nccc5sc(CNCC(=O)O)nc45)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C34H32Cl2N6O4S/c1-46-34-20(15-37-16-21-9-11-28(43)40-21)8-10-25(41-34)24-7-3-6-23(32(24)36)22-5-2-4-19(31(22)35)14-26-33-27(12-13-39-26)47-29(42-33)17-38-18-30(44)45/h2-8,10,12-13,21,37-38H,9,11,14-18H2,1H3,(H,40,43)(H,44,45)/t21-/m0/s1
• InChIKey: AAISSLSXEJXKGJ-NRFANRHFSA-N
• XLogP: 5.87
• TPSA: 138.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.64
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]methyl]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]acetic acid?

The IUPAC name of 2-[[4-[[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]methyl]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]acetic acid (CID 163410835) is 2-[[4-[[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]methyl]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]acetic acid.

What is the SMILES notation for 2-[[4-[[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]methyl]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]acetic acid?

The canonical SMILES for 2-[[4-[[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]methyl]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]acetic acid is COc1nc(-c2cccc(-c3cccc(Cc4nccc5sc(CNCC(=O)O)nc45)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.

What is the InChIKey of 2-[[4-[[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]methyl]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]acetic acid?

The InChIKey is AAISSLSXEJXKGJ-NRFANRHFSA-N. The full InChI is InChI=1S/C34H32Cl2N6O4S/c1-46-34-20(15-37-16-21-9-11-28(43)40-21)8-10-25(41-34)24-7-3-6-23(32(24)36)22-5-2-4-19(31(22)35)14-26-33-27(12-13-39-26)47-29(42-33)17-38-18-30(44)45/h2-8,10,12-13,21,37-38H,9,11,14-18H2,1H3,(H,40,43)(H,44,45)/t21-/m0/s1.

What are the key properties of 2-[[4-[[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]methyl]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]acetic acid?

2-[[4-[[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]methyl]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]acetic acid has a molecular weight of 691.64 g/mol, XLogP of 5.87, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]methyl]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]acetic acid is sourced from PubChem (CID 163410835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).