methyl N-[2-hydroxy-2-[2-[6-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-3-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate

C46H46N10O6 — CID 123312299

About methyl N-[2-hydroxy-2-[2-[6-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-3-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate

methyl N-[2-hydroxy-2-[2-[6-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-3-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate (PubChem CID 123312299) has the molecular formula C46H46N10O6 and a molecular weight of 834.94 g/mol. Its IUPAC name is methyl N-[2-hydroxy-2-[2-[6-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-3-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-hydroxy-2-[2-[6-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-3-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate
• PubChem CID: 123312299
• Molecular Formula: C46H46N10O6
• Molecular Weight: 834.94 g/mol
• Exact Mass: 834.36
• IUPAC Name: methyl N-[2-hydroxy-2-[2-[6-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-3-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1nc2ncc(-c3ccc(-c4cc5ncc(C6CCCN6C(O)C(NC(=O)OC)c6ccccc6)nc5[nH]4)cc3)cc2[nH]1)c1ccccc1
• InChI: InChI=1S/C46H46N10O6/c1-61-45(59)52-38(29-11-5-3-6-12-29)43(57)55-21-9-15-36(55)35-26-47-33-24-32(49-41(33)51-35)28-19-17-27(18-20-28)31-23-34-40(48-25-31)54-42(50-34)37-16-10-22-56(37)44(58)39(53-46(60)62-2)30-13-7-4-8-14-30/h3-8,11-14,17-20,23-26,36-39,43,57H,9-10,15-16,21-22H2,1-2H3,(H,49,51)(H,52,59)(H,53,60)(H,48,50,54)
• InChIKey: BAQZWJSDQLCHQB-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 203.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	834.94
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-hydroxy-2-[2-[6-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-3-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[2-hydroxy-2-[2-[6-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-3-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate (CID 123312299) is methyl N-[2-hydroxy-2-[2-[6-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-3-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[2-hydroxy-2-[2-[6-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-3-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[2-hydroxy-2-[2-[6-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-3-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1nc2ncc(-c3ccc(-c4cc5ncc(C6CCCN6C(O)C(NC(=O)OC)c6ccccc6)nc5[nH]4)cc3)cc2[nH]1)c1ccccc1.

What is the InChIKey of methyl N-[2-hydroxy-2-[2-[6-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-3-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate?

The InChIKey is BAQZWJSDQLCHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46N10O6/c1-61-45(59)52-38(29-11-5-3-6-12-29)43(57)55-21-9-15-36(55)35-26-47-33-24-32(49-41(33)51-35)28-19-17-27(18-20-28)31-23-34-40(48-25-31)54-42(50-34)37-16-10-22-56(37)44(58)39(53-46(60)62-2)30-13-7-4-8-14-30/h3-8,11-14,17-20,23-26,36-39,43,57H,9-10,15-16,21-22H2,1-2H3,(H,49,51)(H,52,59)(H,53,60)(H,48,50,54).

What are the key properties of methyl N-[2-hydroxy-2-[2-[6-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-3-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate?

methyl N-[2-hydroxy-2-[2-[6-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-3-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate has a molecular weight of 834.94 g/mol, XLogP of 6.88, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-hydroxy-2-[2-[6-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-3-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate is sourced from PubChem (CID 123312299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).