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

C37H36Cl2N6O5 — CID 166692538

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

(2R)-2-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl-methylamino]propanoic acid (PubChem CID 166692538) has the molecular formula C37H36Cl2N6O5 and a molecular weight of 715.64 g/mol. Its IUPAC name is (2R)-2-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl-methylamino]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl-methylamino]propanoic acid
• PubChem CID: 166692538
• Molecular Formula: C37H36Cl2N6O5
• Molecular Weight: 715.64 g/mol
• Exact Mass: 714.21
• IUPAC Name: (2R)-2-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl-methylamino]propanoic acid
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(CN(C)[C@H](C)C(=O)O)cnc5c4)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C37H36Cl2N6O5/c1-21(37(48)49)44(2)20-24-18-41-31-16-22(14-15-45(31)36(24)47)26-6-4-7-27(33(26)38)28-8-5-9-29(34(28)39)30-12-10-23(35(43-30)50-3)17-40-19-25-11-13-32(46)42-25/h4-10,12,14-16,18,21,25,40H,11,13,17,19-20H2,1-3H3,(H,42,46)(H,48,49)/t21-,25+/m1/s1
• InChIKey: OCXSEQRMUMXDLL-BWKNWUBXSA-N
• XLogP: 5.68
• TPSA: 138.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.64
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl-methylamino]propanoic acid (CID 166692538) is (2R)-2-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl-methylamino]propanoic acid.

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

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

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

The InChIKey is OCXSEQRMUMXDLL-BWKNWUBXSA-N. The full InChI is InChI=1S/C37H36Cl2N6O5/c1-21(37(48)49)44(2)20-24-18-41-31-16-22(14-15-45(31)36(24)47)26-6-4-7-27(33(26)38)28-8-5-9-29(34(28)39)30-12-10-23(35(43-30)50-3)17-40-19-25-11-13-32(46)42-25/h4-10,12,14-16,18,21,25,40H,11,13,17,19-20H2,1-3H3,(H,42,46)(H,48,49)/t21-,25+/m1/s1.

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

(2R)-2-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl-methylamino]propanoic acid has a molecular weight of 715.64 g/mol, XLogP of 5.68, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl-methylamino]propanoic acid is sourced from PubChem (CID 166692538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).