methyl 3-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]-3-methylbutanoate

C44H48Cl2N6O7 — CID 166516735

About methyl 3-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]-3-methylbutanoate

methyl 3-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]-3-methylbutanoate (PubChem CID 166516735) has the molecular formula C44H48Cl2N6O7 and a molecular weight of 843.81 g/mol. Its IUPAC name is methyl 3-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]-3-methylbutanoate.

Molecular Properties

• Compound Name: methyl 3-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]-3-methylbutanoate
• PubChem CID: 166516735
• Molecular Formula: C44H48Cl2N6O7
• Molecular Weight: 843.81 g/mol
• Exact Mass: 842.30
• IUPAC Name: methyl 3-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]-3-methylbutanoate
• SMILES: COC(=O)CC(C)(C)NCc1cnc2cc(-c3cccc(-c4cccc(-c5ccc(CN(C[C@@H]6CCC(=O)N6)C(=O)OC(C)(C)C)c(OC)n5)c4Cl)c3Cl)ccn2c1=O
• InChI: InChI=1S/C44H48Cl2N6O7/c1-43(2,3)59-42(56)51(25-29-15-17-36(53)49-29)24-27-14-16-34(50-40(27)58-7)33-13-9-12-32(39(33)46)31-11-8-10-30(38(31)45)26-18-19-52-35(20-26)47-22-28(41(52)55)23-48-44(4,5)21-37(54)57-6/h8-14,16,18-20,22,29,48H,15,17,21,23-25H2,1-7H3,(H,49,53)/t29-/m0/s1
• InChIKey: WJJNCIBVWSKLJE-LJAQVGFWSA-N
• XLogP: 7.85
• TPSA: 153.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.81
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of methyl 3-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]-3-methylbutanoate (CID 166516735) is methyl 3-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]-3-methylbutanoate.

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

The canonical SMILES for methyl 3-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]-3-methylbutanoate is COC(=O)CC(C)(C)NCc1cnc2cc(-c3cccc(-c4cccc(-c5ccc(CN(C[C@@H]6CCC(=O)N6)C(=O)OC(C)(C)C)c(OC)n5)c4Cl)c3Cl)ccn2c1=O.

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

The InChIKey is WJJNCIBVWSKLJE-LJAQVGFWSA-N. The full InChI is InChI=1S/C44H48Cl2N6O7/c1-43(2,3)59-42(56)51(25-29-15-17-36(53)49-29)24-27-14-16-34(50-40(27)58-7)33-13-9-12-32(39(33)46)31-11-8-10-30(38(31)45)26-18-19-52-35(20-26)47-22-28(41(52)55)23-48-44(4,5)21-37(54)57-6/h8-14,16,18-20,22,29,48H,15,17,21,23-25H2,1-7H3,(H,49,53)/t29-/m0/s1.

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

methyl 3-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]-3-methylbutanoate has a molecular weight of 843.81 g/mol, XLogP of 7.85, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]-3-methylbutanoate is sourced from PubChem (CID 166516735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).