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

C42H44Cl2N6O7 — CID 168723341

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

4-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[(5-oxopyrrolidin-2-yl)methyl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]butanoic acid (PubChem CID 168723341) has the molecular formula C42H44Cl2N6O7 and a molecular weight of 815.75 g/mol. Its IUPAC name is 4-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[(5-oxopyrrolidin-2-yl)methyl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]butanoic acid.

Molecular Properties

• Compound Name: 4-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[(5-oxopyrrolidin-2-yl)methyl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]butanoic acid
• PubChem CID: 168723341
• Molecular Formula: C42H44Cl2N6O7
• Molecular Weight: 815.75 g/mol
• Exact Mass: 814.26
• IUPAC Name: 4-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[(5-oxopyrrolidin-2-yl)methyl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]butanoic acid
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(CNCCCC(=O)O)cnc5c4)c3Cl)c2Cl)ccc1CN(CC1CCC(=O)N1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C42H44Cl2N6O7/c1-42(2,3)57-41(55)49(24-28-14-16-35(51)47-28)23-26-13-15-33(48-39(26)56-4)32-11-6-10-31(38(32)44)30-9-5-8-29(37(30)43)25-17-19-50-34(20-25)46-22-27(40(50)54)21-45-18-7-12-36(52)53/h5-6,8-11,13,15,17,19-20,22,28,45H,7,12,14,16,18,21,23-24H2,1-4H3,(H,47,51)(H,52,53)
• InChIKey: DNTCLFXQRPIVCJ-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 164.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.75
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[(5-oxopyrrolidin-2-yl)methyl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]butanoic acid (CID 168723341) is 4-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[(5-oxopyrrolidin-2-yl)methyl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]butanoic acid.

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

The canonical SMILES for 4-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[(5-oxopyrrolidin-2-yl)methyl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]butanoic acid is COc1nc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(CNCCCC(=O)O)cnc5c4)c3Cl)c2Cl)ccc1CN(CC1CCC(=O)N1)C(=O)OC(C)(C)C.

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

The InChIKey is DNTCLFXQRPIVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44Cl2N6O7/c1-42(2,3)57-41(55)49(24-28-14-16-35(51)47-28)23-26-13-15-33(48-39(26)56-4)32-11-6-10-31(38(32)44)30-9-5-8-29(37(30)43)25-17-19-50-34(20-25)46-22-27(40(50)54)21-45-18-7-12-36(52)53/h5-6,8-11,13,15,17,19-20,22,28,45H,7,12,14,16,18,21,23-24H2,1-4H3,(H,47,51)(H,52,53).

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

4-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[(5-oxopyrrolidin-2-yl)methyl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]butanoic acid has a molecular weight of 815.75 g/mol, XLogP of 7.38, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[(5-oxopyrrolidin-2-yl)methyl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]butanoic acid is sourced from PubChem (CID 168723341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).