(2S)-1-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid

C38H36Cl2N6O6 — CID 166516757

About (2S)-1-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S)-1-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 166516757) has the molecular formula C38H36Cl2N6O6 and a molecular weight of 743.65 g/mol. Its IUPAC name is (2S)-1-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid
• PubChem CID: 166516757
• Molecular Formula: C38H36Cl2N6O6
• Molecular Weight: 743.65 g/mol
• Exact Mass: 742.21
• IUPAC Name: (2S)-1-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(CN6CC(O)C[C@H]6C(=O)O)cnc5c4)c3Cl)c2Cl)ccc1CNC[C@H]1CCC(=O)N1
• InChI: InChI=1S/C38H36Cl2N6O6/c1-52-36-22(16-41-18-24-9-11-33(48)43-24)8-10-30(44-36)29-7-3-6-28(35(29)40)27-5-2-4-26(34(27)39)21-12-13-46-32(14-21)42-17-23(37(46)49)19-45-20-25(47)15-31(45)38(50)51/h2-8,10,12-14,17,24-25,31,41,47H,9,11,15-16,18-20H2,1H3,(H,43,48)(H,50,51)/t24-,25?,31+/m1/s1
• InChIKey: SHQLTRUBYVVLDT-KMYPJYAZSA-N
• XLogP: 4.79
• TPSA: 158.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	743.65
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 166516757) is (2S)-1-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid is COc1nc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(CN6CC(O)C[C@H]6C(=O)O)cnc5c4)c3Cl)c2Cl)ccc1CNC[C@H]1CCC(=O)N1.

What is the InChIKey of (2S)-1-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid?

The InChIKey is SHQLTRUBYVVLDT-KMYPJYAZSA-N. The full InChI is InChI=1S/C38H36Cl2N6O6/c1-52-36-22(16-41-18-24-9-11-33(48)43-24)8-10-30(44-36)29-7-3-6-28(35(29)40)27-5-2-4-26(34(27)39)21-12-13-46-32(14-21)42-17-23(37(46)49)19-45-20-25(47)15-31(45)38(50)51/h2-8,10,12-14,17,24-25,31,41,47H,9,11,15-16,18-20H2,1H3,(H,43,48)(H,50,51)/t24-,25?,31+/m1/s1.

What are the key properties of (2S)-1-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid?

(2S)-1-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 743.65 g/mol, XLogP of 4.79, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 166516757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).