ethyl 4-[4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazole-5-carboxylate

C28H33N5O6 — CID 155307138

About ethyl 4-[4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazole-5-carboxylate

ethyl 4-[4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazole-5-carboxylate (PubChem CID 155307138) has the molecular formula C28H33N5O6 and a molecular weight of 535.60 g/mol. Its IUPAC name is ethyl 4-[4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazole-5-carboxylate
• PubChem CID: 155307138
• Molecular Formula: C28H33N5O6
• Molecular Weight: 535.60 g/mol
• Exact Mass: 535.24
• IUPAC Name: ethyl 4-[4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazole-5-carboxylate
• SMILES: CCOC(=O)c1[nH]c([C@@H]2CCCN2C(=O)OC(C)(C)C)nc1-c1ccc(C(=O)Nc2cc(OC)ccn2)cc1
• InChI: InChI=1S/C28H33N5O6/c1-6-38-26(35)23-22(31-24(32-23)20-8-7-15-33(20)27(36)39-28(2,3)4)17-9-11-18(12-10-17)25(34)30-21-16-19(37-5)13-14-29-21/h9-14,16,20H,6-8,15H2,1-5H3,(H,31,32)(H,29,30,34)/t20-/m0/s1
• InChIKey: JCMGDWWCBZJVNB-FQEVSTJZSA-N
• XLogP: 4.98
• TPSA: 135.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.60
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazole-5-carboxylate?

The IUPAC name of ethyl 4-[4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazole-5-carboxylate (CID 155307138) is ethyl 4-[4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazole-5-carboxylate.

What is the SMILES notation for ethyl 4-[4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazole-5-carboxylate?

The canonical SMILES for ethyl 4-[4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazole-5-carboxylate is CCOC(=O)c1[nH]c([C@@H]2CCCN2C(=O)OC(C)(C)C)nc1-c1ccc(C(=O)Nc2cc(OC)ccn2)cc1.

What is the InChIKey of ethyl 4-[4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazole-5-carboxylate?

The InChIKey is JCMGDWWCBZJVNB-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H33N5O6/c1-6-38-26(35)23-22(31-24(32-23)20-8-7-15-33(20)27(36)39-28(2,3)4)17-9-11-18(12-10-17)25(34)30-21-16-19(37-5)13-14-29-21/h9-14,16,20H,6-8,15H2,1-5H3,(H,31,32)(H,29,30,34)/t20-/m0/s1.

What are the key properties of ethyl 4-[4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazole-5-carboxylate?

ethyl 4-[4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazole-5-carboxylate has a molecular weight of 535.60 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazole-5-carboxylate is sourced from PubChem (CID 155307138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).