3-[[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-methylbutanoic acid

C38H38Cl2N6O5 — CID 166515634

About 3-[[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-methylbutanoic acid

3-[[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-methylbutanoic acid (PubChem CID 166515634) has the molecular formula C38H38Cl2N6O5 and a molecular weight of 729.67 g/mol. Its IUPAC name is 3-[[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-methylbutanoic acid.

Molecular Properties

• Compound Name: 3-[[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-methylbutanoic acid
• PubChem CID: 166515634
• Molecular Formula: C38H38Cl2N6O5
• Molecular Weight: 729.67 g/mol
• Exact Mass: 728.23
• IUPAC Name: 3-[[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-methylbutanoic acid
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(CNC(C)(C)CC(=O)O)cnc5c4)c3Cl)c2Cl)ccc1CNC[C@H]1CCC(=O)N1
• InChI: InChI=1S/C38H38Cl2N6O5/c1-38(2,17-33(48)49)43-20-24-19-42-31-16-22(14-15-46(31)37(24)50)26-6-4-7-27(34(26)39)28-8-5-9-29(35(28)40)30-12-10-23(36(45-30)51-3)18-41-21-25-11-13-32(47)44-25/h4-10,12,14-16,19,25,41,43H,11,13,17-18,20-21H2,1-3H3,(H,44,47)(H,48,49)/t25-/m1/s1
• InChIKey: MXFOMHKJEABIBZ-RUZDIDTESA-N
• XLogP: 6.12
• TPSA: 146.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.67
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[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-methylbutanoic acid?

The IUPAC name of 3-[[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-methylbutanoic acid (CID 166515634) is 3-[[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-methylbutanoic acid.

What is the SMILES notation for 3-[[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-methylbutanoic acid?

The canonical SMILES for 3-[[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-methylbutanoic acid is COc1nc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(CNC(C)(C)CC(=O)O)cnc5c4)c3Cl)c2Cl)ccc1CNC[C@H]1CCC(=O)N1.

What is the InChIKey of 3-[[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-methylbutanoic acid?

The InChIKey is MXFOMHKJEABIBZ-RUZDIDTESA-N. The full InChI is InChI=1S/C38H38Cl2N6O5/c1-38(2,17-33(48)49)43-20-24-19-42-31-16-22(14-15-46(31)37(24)50)26-6-4-7-27(34(26)39)28-8-5-9-29(35(28)40)30-12-10-23(36(45-30)51-3)18-41-21-25-11-13-32(47)44-25/h4-10,12,14-16,19,25,41,43H,11,13,17-18,20-21H2,1-3H3,(H,44,47)(H,48,49)/t25-/m1/s1.

What are the key properties of 3-[[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-methylbutanoic acid?

3-[[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-methylbutanoic acid has a molecular weight of 729.67 g/mol, XLogP of 6.12, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[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-methylbutanoic acid is sourced from PubChem (CID 166515634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).