methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

C34H38N8O3 — CID 67949444

About methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 67949444) has the molecular formula C34H38N8O3 and a molecular weight of 606.73 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
• PubChem CID: 67949444
• Molecular Formula: C34H38N8O3
• Molecular Weight: 606.73 g/mol
• Exact Mass: 606.31
• IUPAC Name: methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2nc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6)[nH]5)ccc4c3)ccc2[nH]1)C(C)C
• InChI: InChI=1S/C34H38N8O3/c1-19(2)29(40-34(44)45-3)33(43)42-15-5-7-28(42)32-38-26-13-12-24(37-31(26)41-32)22-10-8-21-17-23(11-9-20(21)16-22)27-18-36-30(39-27)25-6-4-14-35-25/h8-13,16-19,25,28-29,35H,4-7,14-15H2,1-3H3,(H,36,39)(H,40,44)(H,37,38,41)/t25-,28-,29-/m0/s1
• InChIKey: JZLKICRUYDSTNB-FMYROPPKSA-N
• XLogP: 5.64
• TPSA: 140.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.73
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 67949444) is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2nc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6)[nH]5)ccc4c3)ccc2[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The InChIKey is JZLKICRUYDSTNB-FMYROPPKSA-N. The full InChI is InChI=1S/C34H38N8O3/c1-19(2)29(40-34(44)45-3)33(43)42-15-5-7-28(42)32-38-26-13-12-24(37-31(26)41-32)22-10-8-21-17-23(11-9-20(21)16-22)27-18-36-30(39-27)25-6-4-14-35-25/h8-13,16-19,25,28-29,35H,4-7,14-15H2,1-3H3,(H,36,39)(H,40,44)(H,37,38,41)/t25-,28-,29-/m0/s1.

What are the key properties of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 606.73 g/mol, XLogP of 5.64, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 67949444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).