ethyl 3-amino-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxylate

C30H38N6O5 — CID 155307253

About ethyl 3-amino-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxylate

ethyl 3-amino-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxylate (PubChem CID 155307253) has the molecular formula C30H38N6O5 and a molecular weight of 562.67 g/mol. Its IUPAC name is ethyl 3-amino-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-amino-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxylate
• PubChem CID: 155307253
• Molecular Formula: C30H38N6O5
• Molecular Weight: 562.67 g/mol
• Exact Mass: 562.29
• IUPAC Name: ethyl 3-amino-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxylate
• SMILES: CCOC(=O)c1c(-c2ccc(C(=O)Nc3cc(C(C)C)ccn3)cc2)nc([C@@H]2CCCN2C(=O)OC(C)(C)C)n1N
• InChI: InChI=1S/C30H38N6O5/c1-7-40-28(38)25-24(34-26(36(25)31)22-9-8-16-35(22)29(39)41-30(4,5)6)19-10-12-20(13-11-19)27(37)33-23-17-21(18(2)3)14-15-32-23/h10-15,17-18,22H,7-9,16,31H2,1-6H3,(H,32,33,37)/t22-/m0/s1
• InChIKey: ULOJGOPKGGNUOH-QFIPXVFZSA-N
• XLogP: 5.28
• TPSA: 141.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.67
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxylate?

The IUPAC name of ethyl 3-amino-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxylate (CID 155307253) is ethyl 3-amino-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxylate.

What is the SMILES notation for ethyl 3-amino-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxylate?

The canonical SMILES for ethyl 3-amino-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxylate is CCOC(=O)c1c(-c2ccc(C(=O)Nc3cc(C(C)C)ccn3)cc2)nc([C@@H]2CCCN2C(=O)OC(C)(C)C)n1N.

What is the InChIKey of ethyl 3-amino-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxylate?

The InChIKey is ULOJGOPKGGNUOH-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H38N6O5/c1-7-40-28(38)25-24(34-26(36(25)31)22-9-8-16-35(22)29(39)41-30(4,5)6)19-10-12-20(13-11-19)27(37)33-23-17-21(18(2)3)14-15-32-23/h10-15,17-18,22H,7-9,16,31H2,1-6H3,(H,32,33,37)/t22-/m0/s1.

What are the key properties of ethyl 3-amino-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxylate?

ethyl 3-amino-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxylate has a molecular weight of 562.67 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-amino-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxylate is sourced from PubChem (CID 155307253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).