methyl N-[(1R)-2-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C46H44N10O6 — CID 57339480

About methyl N-[(1R)-2-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 57339480) has the molecular formula C46H44N10O6 and a molecular weight of 832.92 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 57339480
• Molecular Formula: C46H44N10O6
• Molecular Weight: 832.92 g/mol
• Exact Mass: 832.34
• IUPAC Name: methyl N-[(1R)-2-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1nc2cc(-c3ccc(-c4cnc5nc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]c5c4)cc3)ncc2[nH]1)c1ccccc1
• InChI: InChI=1S/C46H44N10O6/c1-61-45(59)52-38(29-11-5-3-6-12-29)43(57)55-21-9-15-36(55)41-49-33-24-32(47-26-35(33)51-41)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/h3-8,11-14,17-20,23-26,36-39H,9-10,15-16,21-22H2,1-2H3,(H,49,51)(H,52,59)(H,53,60)(H,48,50,54)/t36-,37-,38+,39+/m0/s1
• InChIKey: RQXWSKAVAYZCPF-IZSXRKQISA-N
• XLogP: 7.08
• TPSA: 200.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.92
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl N-[(1R)-2-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 57339480) is methyl N-[(1R)-2-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

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

The canonical SMILES for methyl N-[(1R)-2-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1nc2cc(-c3ccc(-c4cnc5nc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]c5c4)cc3)ncc2[nH]1)c1ccccc1.

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

The InChIKey is RQXWSKAVAYZCPF-IZSXRKQISA-N. The full InChI is InChI=1S/C46H44N10O6/c1-61-45(59)52-38(29-11-5-3-6-12-29)43(57)55-21-9-15-36(55)41-49-33-24-32(47-26-35(33)51-41)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/h3-8,11-14,17-20,23-26,36-39H,9-10,15-16,21-22H2,1-2H3,(H,49,51)(H,52,59)(H,53,60)(H,48,50,54)/t36-,37-,38+,39+/m0/s1.

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

methyl N-[(1R)-2-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 832.92 g/mol, XLogP of 7.08, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 57339480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).