(2S)-2-[[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]methylamino]-3-hydroxypropanoic acid

C36H34Cl2N6O6 — CID 166516711

About (2S)-2-[[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]methylamino]-3-hydroxypropanoic acid

(2S)-2-[[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]methylamino]-3-hydroxypropanoic acid (PubChem CID 166516711) has the molecular formula C36H34Cl2N6O6 and a molecular weight of 717.61 g/mol. Its IUPAC name is (2S)-2-[[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]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[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]methylamino]-3-hydroxypropanoic acid
• PubChem CID: 166516711
• Molecular Formula: C36H34Cl2N6O6
• Molecular Weight: 717.61 g/mol
• Exact Mass: 716.19
• IUPAC Name: (2S)-2-[[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]methylamino]-3-hydroxypropanoic acid
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(CN[C@@H](CO)C(=O)O)cnc5c4)c3Cl)c2Cl)ccc1CNC[C@H]1CCC(=O)N1
• InChI: InChI=1S/C36H34Cl2N6O6/c1-50-34-21(15-39-18-23-9-11-31(46)42-23)8-10-28(43-34)27-7-3-6-26(33(27)38)25-5-2-4-24(32(25)37)20-12-13-44-30(14-20)41-17-22(35(44)47)16-40-29(19-45)36(48)49/h2-8,10,12-14,17,23,29,39-40,45H,9,11,15-16,18-19H2,1H3,(H,42,46)(H,48,49)/t23-,29+/m1/s1
• InChIKey: IFJRDTINLLEDOY-BTYSJIOQSA-N
• XLogP: 4.31
• TPSA: 167.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	717.61
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	5
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-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]-3-hydroxypropanoic acid?

The IUPAC name of (2S)-2-[[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]methylamino]-3-hydroxypropanoic acid (CID 166516711) is (2S)-2-[[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]methylamino]-3-hydroxypropanoic acid.

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

The canonical SMILES for (2S)-2-[[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]methylamino]-3-hydroxypropanoic acid is COc1nc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(CN[C@@H](CO)C(=O)O)cnc5c4)c3Cl)c2Cl)ccc1CNC[C@H]1CCC(=O)N1.

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

The InChIKey is IFJRDTINLLEDOY-BTYSJIOQSA-N. The full InChI is InChI=1S/C36H34Cl2N6O6/c1-50-34-21(15-39-18-23-9-11-31(46)42-23)8-10-28(43-34)27-7-3-6-26(33(27)38)25-5-2-4-24(32(25)37)20-12-13-44-30(14-20)41-17-22(35(44)47)16-40-29(19-45)36(48)49/h2-8,10,12-14,17,23,29,39-40,45H,9,11,15-16,18-19H2,1H3,(H,42,46)(H,48,49)/t23-,29+/m1/s1.

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

(2S)-2-[[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]methylamino]-3-hydroxypropanoic acid has a molecular weight of 717.61 g/mol, XLogP of 4.31, 13 rotatable bonds, 5 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-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 166516711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).