tert-butyl 2-[[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]phenyl]-4-pyridinyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate

C42H49Cl2N7O7 — CID 170734839

About tert-butyl 2-[[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]phenyl]-4-pyridinyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate

tert-butyl 2-[[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]phenyl]-4-pyridinyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate (PubChem CID 170734839) has the molecular formula C42H49Cl2N7O7 and a molecular weight of 834.80 g/mol. Its IUPAC name is tert-butyl 2-[[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]phenyl]-4-pyridinyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]phenyl]-4-pyridinyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
• PubChem CID: 170734839
• Molecular Formula: C42H49Cl2N7O7
• Molecular Weight: 834.80 g/mol
• Exact Mass: 833.31
• IUPAC Name: tert-butyl 2-[[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]phenyl]-4-pyridinyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
• SMILES: COc1cc(-c2nccc(-c3cccc(NC(=O)c4nc5c(n4C)CCN(C(=O)OC(C)(C)C)C5)c3Cl)c2Cl)ccc1CN(C[C@@H]1CCC(=O)N1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C42H49Cl2N7O7/c1-41(2,3)57-39(54)50-19-17-31-30(23-50)47-37(49(31)7)38(53)48-29-11-9-10-27(34(29)43)28-16-18-45-36(35(28)44)24-12-13-25(32(20-24)56-8)21-51(40(55)58-42(4,5)6)22-26-14-15-33(52)46-26/h9-13,16,18,20,26H,14-15,17,19,21-23H2,1-8H3,(H,46,52)(H,48,53)/t26-/m0/s1
• InChIKey: MCVSHKKZDCJCBD-SANMLTNESA-N
• XLogP: 8.03
• TPSA: 157.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.80
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]phenyl]-4-pyridinyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?

The IUPAC name of tert-butyl 2-[[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]phenyl]-4-pyridinyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate (CID 170734839) is tert-butyl 2-[[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]phenyl]-4-pyridinyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate.

What is the SMILES notation for tert-butyl 2-[[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]phenyl]-4-pyridinyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?

The canonical SMILES for tert-butyl 2-[[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]phenyl]-4-pyridinyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate is COc1cc(-c2nccc(-c3cccc(NC(=O)c4nc5c(n4C)CCN(C(=O)OC(C)(C)C)C5)c3Cl)c2Cl)ccc1CN(C[C@@H]1CCC(=O)N1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]phenyl]-4-pyridinyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?

The InChIKey is MCVSHKKZDCJCBD-SANMLTNESA-N. The full InChI is InChI=1S/C42H49Cl2N7O7/c1-41(2,3)57-39(54)50-19-17-31-30(23-50)47-37(49(31)7)38(53)48-29-11-9-10-27(34(29)43)28-16-18-45-36(35(28)44)24-12-13-25(32(20-24)56-8)21-51(40(55)58-42(4,5)6)22-26-14-15-33(52)46-26/h9-13,16,18,20,26H,14-15,17,19,21-23H2,1-8H3,(H,46,52)(H,48,53)/t26-/m0/s1.

What are the key properties of tert-butyl 2-[[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]phenyl]-4-pyridinyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?

tert-butyl 2-[[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]phenyl]-4-pyridinyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate has a molecular weight of 834.80 g/mol, XLogP of 8.03, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]phenyl]-4-pyridinyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 170734839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).