(2S)-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]methylamino]-3-methoxypropanoic acid

C37H36Cl2N6O6 — CID 166516799

About (2S)-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]methylamino]-3-methoxypropanoic acid

(2S)-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]methylamino]-3-methoxypropanoic acid (PubChem CID 166516799) has the molecular formula C37H36Cl2N6O6 and a molecular weight of 731.64 g/mol. Its IUPAC name is (2S)-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]methylamino]-3-methoxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-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]methylamino]-3-methoxypropanoic acid
• PubChem CID: 166516799
• Molecular Formula: C37H36Cl2N6O6
• Molecular Weight: 731.64 g/mol
• Exact Mass: 730.21
• IUPAC Name: (2S)-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]methylamino]-3-methoxypropanoic acid
• SMILES: COC[C@H](NCc1cnc2cc(-c3cccc(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)c3Cl)ccn2c1=O)C(=O)O
• InChI: InChI=1S/C37H36Cl2N6O6/c1-50-20-30(37(48)49)41-17-23-18-42-31-15-21(13-14-45(31)36(23)47)25-5-3-6-26(33(25)38)27-7-4-8-28(34(27)39)29-11-9-22(35(44-29)51-2)16-40-19-24-10-12-32(46)43-24/h3-9,11,13-15,18,24,30,40-41H,10,12,16-17,19-20H2,1-2H3,(H,43,46)(H,48,49)/t24-,30-/m0/s1
• InChIKey: GAVBOTPDUCRRTH-NGQVCNFZSA-N
• XLogP: 4.96
• TPSA: 156.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	731.64
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-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]methylamino]-3-methoxypropanoic acid?

The IUPAC name of (2S)-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]methylamino]-3-methoxypropanoic acid (CID 166516799) is (2S)-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]methylamino]-3-methoxypropanoic acid.

What is the SMILES notation for (2S)-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]methylamino]-3-methoxypropanoic acid?

The canonical SMILES for (2S)-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]methylamino]-3-methoxypropanoic acid is COC[C@H](NCc1cnc2cc(-c3cccc(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)c3Cl)ccn2c1=O)C(=O)O.

What is the InChIKey of (2S)-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]methylamino]-3-methoxypropanoic acid?

The InChIKey is GAVBOTPDUCRRTH-NGQVCNFZSA-N. The full InChI is InChI=1S/C37H36Cl2N6O6/c1-50-20-30(37(48)49)41-17-23-18-42-31-15-21(13-14-45(31)36(23)47)25-5-3-6-26(33(25)38)27-7-4-8-28(34(27)39)29-11-9-22(35(44-29)51-2)16-40-19-24-10-12-32(46)43-24/h3-9,11,13-15,18,24,30,40-41H,10,12,16-17,19-20H2,1-2H3,(H,43,46)(H,48,49)/t24-,30-/m0/s1.

What are the key properties of (2S)-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]methylamino]-3-methoxypropanoic acid?

(2S)-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]methylamino]-3-methoxypropanoic acid has a molecular weight of 731.64 g/mol, XLogP of 4.96, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-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]methylamino]-3-methoxypropanoic acid is sourced from PubChem (CID 166516799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).