propan-2-yl 1-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[(5-oxopyrrolidin-2-yl)methyl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]pyrrolidine-2-carboxylate

C44H51Cl2N5O7 — CID 174187188

About propan-2-yl 1-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[(5-oxopyrrolidin-2-yl)methyl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]pyrrolidine-2-carboxylate

propan-2-yl 1-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[(5-oxopyrrolidin-2-yl)methyl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]pyrrolidine-2-carboxylate (PubChem CID 174187188) has the molecular formula C44H51Cl2N5O7 and a molecular weight of 832.83 g/mol. Its IUPAC name is propan-2-yl 1-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[(5-oxopyrrolidin-2-yl)methyl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 1-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[(5-oxopyrrolidin-2-yl)methyl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]pyrrolidine-2-carboxylate
• PubChem CID: 174187188
• Molecular Formula: C44H51Cl2N5O7
• Molecular Weight: 832.83 g/mol
• Exact Mass: 831.32
• IUPAC Name: propan-2-yl 1-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[(5-oxopyrrolidin-2-yl)methyl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]pyrrolidine-2-carboxylate
• SMILES: COc1cc(-c2nccc(-c3cccc(-c4ccc(CN(CC5CCC(=O)N5)C(=O)OC(C)(C)C)c(OC)n4)c3Cl)c2Cl)ccc1CN1CCCC1C(=O)OC(C)C
• InChI: InChI=1S/C44H51Cl2N5O7/c1-26(2)57-42(53)35-12-9-21-50(35)23-28-14-13-27(22-36(28)55-6)40-39(46)32(19-20-47-40)31-10-8-11-33(38(31)45)34-17-15-29(41(49-34)56-7)24-51(43(54)58-44(3,4)5)25-30-16-18-37(52)48-30/h8,10-11,13-15,17,19-20,22,26,30,35H,9,12,16,18,21,23-25H2,1-7H3,(H,48,52)
• InChIKey: LAGFREHUODPYMJ-UHFFFAOYSA-N
• XLogP: 8.73
• TPSA: 132.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.83
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[(5-oxopyrrolidin-2-yl)methyl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]pyrrolidine-2-carboxylate?

The IUPAC name of propan-2-yl 1-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[(5-oxopyrrolidin-2-yl)methyl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]pyrrolidine-2-carboxylate (CID 174187188) is propan-2-yl 1-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[(5-oxopyrrolidin-2-yl)methyl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for propan-2-yl 1-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[(5-oxopyrrolidin-2-yl)methyl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]pyrrolidine-2-carboxylate?

The canonical SMILES for propan-2-yl 1-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[(5-oxopyrrolidin-2-yl)methyl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]pyrrolidine-2-carboxylate is COc1cc(-c2nccc(-c3cccc(-c4ccc(CN(CC5CCC(=O)N5)C(=O)OC(C)(C)C)c(OC)n4)c3Cl)c2Cl)ccc1CN1CCCC1C(=O)OC(C)C.

What is the InChIKey of propan-2-yl 1-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[(5-oxopyrrolidin-2-yl)methyl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]pyrrolidine-2-carboxylate?

The InChIKey is LAGFREHUODPYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H51Cl2N5O7/c1-26(2)57-42(53)35-12-9-21-50(35)23-28-14-13-27(22-36(28)55-6)40-39(46)32(19-20-47-40)31-10-8-11-33(38(31)45)34-17-15-29(41(49-34)56-7)24-51(43(54)58-44(3,4)5)25-30-16-18-37(52)48-30/h8,10-11,13-15,17,19-20,22,26,30,35H,9,12,16,18,21,23-25H2,1-7H3,(H,48,52).

What are the key properties of propan-2-yl 1-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[(5-oxopyrrolidin-2-yl)methyl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]pyrrolidine-2-carboxylate?

propan-2-yl 1-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[(5-oxopyrrolidin-2-yl)methyl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]pyrrolidine-2-carboxylate has a molecular weight of 832.83 g/mol, XLogP of 8.73, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 1-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[(5-oxopyrrolidin-2-yl)methyl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 174187188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).