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

C48H46N8O6 — CID 58566166

IUPACmethyl (3R)-4-[(2S)-2-[5-[4-[6-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate
SMILESCOC(=O)C[C@@H](C(=O)N1CCC[C@H]1C1=Nc2ncc(-c3ccc(-c4nc5ncc(C6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)cc5[nH]4)cc3)cc2C1)c1ccccc1
InChIInChI=1S/C48H46N8O6/c1-61-41(57)26-36(30-11-5-3-6-12-30)46(58)56-22-10-16-40(56)37-24-33-23-34(27-49-43(33)51-37)29-17-19-32(20-18-29)44-52-38-25-35(28-50-45(38)54-44)39-15-9-21-55(39)47(59)42(53-48(60)62-2)31-13-7-4-8-14-31/h3-8,11-14,17-20,23,25,27-28,36,39-40,42H,9-10,15-16,21-22,24,26H2,1-2H3,(H,53,60)(H,50,52,54)/t36-,39?,40+,42-/m1/s1
InChIKeyQSIMUGTZRFVZFK-LVGZLJMBSA-N
MW830.95 g/mol
LogP7.41
Rot. Bonds11

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

methyl (3R)-4-[(2S)-2-[5-[4-[6-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate (PubChem CID 58566166) has the molecular formula C48H46N8O6 and a molecular weight of 830.95 g/mol. Its IUPAC name is methyl (3R)-4-[(2S)-2-[5-[4-[6-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate.

Molecular Properties

Compound Namemethyl (3R)-4-[(2S)-2-[5-[4-[6-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate
PubChem CID58566166
Molecular FormulaC48H46N8O6
Molecular Weight830.95 g/mol
Exact Mass830.35
IUPAC Namemethyl (3R)-4-[(2S)-2-[5-[4-[6-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate
SMILESCOC(=O)C[C@@H](C(=O)N1CCC[C@H]1C1=Nc2ncc(-c3ccc(-c4nc5ncc(C6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)cc5[nH]4)cc3)cc2C1)c1ccccc1
InChIInChI=1S/C48H46N8O6/c1-61-41(57)26-36(30-11-5-3-6-12-30)46(58)56-22-10-16-40(56)37-24-33-23-34(27-49-43(33)51-37)29-17-19-32(20-18-29)44-52-38-25-35(28-50-45(38)54-44)39-15-9-21-55(39)47(59)42(53-48(60)62-2)31-13-7-4-8-14-31/h3-8,11-14,17-20,23,25,27-28,36,39-40,42H,9-10,15-16,21-22,24,26H2,1-2H3,(H,53,60)(H,50,52,54)/t36-,39?,40+,42-/m1/s1
InChIKeyQSIMUGTZRFVZFK-LVGZLJMBSA-N
XLogP7.41
TPSA172.07 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.95
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl (3R)-4-[(2S)-2-[5-[4-[6-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate with MolForge

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Related Compounds

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methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate
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methyl N-[(1R)-2-[(2S)-2-[5-[5-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenyl-acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-2-pyridyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenyl-ethyl]carbamate
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methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenyl-acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenyl-ethyl]carbamate
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methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenyl-acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenyl-ethyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-4-[(2S)-2-[5-[4-[6-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate?
The IUPAC name of methyl (3R)-4-[(2S)-2-[5-[4-[6-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate (CID 58566166) is methyl (3R)-4-[(2S)-2-[5-[4-[6-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate.
What is the SMILES notation for methyl (3R)-4-[(2S)-2-[5-[4-[6-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate?
The canonical SMILES for methyl (3R)-4-[(2S)-2-[5-[4-[6-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate is COC(=O)C[C@@H](C(=O)N1CCC[C@H]1C1=Nc2ncc(-c3ccc(-c4nc5ncc(C6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)cc5[nH]4)cc3)cc2C1)c1ccccc1.
What is the InChIKey of methyl (3R)-4-[(2S)-2-[5-[4-[6-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate?
The InChIKey is QSIMUGTZRFVZFK-LVGZLJMBSA-N. The full InChI is InChI=1S/C48H46N8O6/c1-61-41(57)26-36(30-11-5-3-6-12-30)46(58)56-22-10-16-40(56)37-24-33-23-34(27-49-43(33)51-37)29-17-19-32(20-18-29)44-52-38-25-35(28-50-45(38)54-44)39-15-9-21-55(39)47(59)42(53-48(60)62-2)31-13-7-4-8-14-31/h3-8,11-14,17-20,23,25,27-28,36,39-40,42H,9-10,15-16,21-22,24,26H2,1-2H3,(H,53,60)(H,50,52,54)/t36-,39?,40+,42-/m1/s1.
What are the key properties of methyl (3R)-4-[(2S)-2-[5-[4-[6-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate?
methyl (3R)-4-[(2S)-2-[5-[4-[6-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate has a molecular weight of 830.95 g/mol, XLogP of 7.41, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-4-[(2S)-2-[5-[4-[6-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate is sourced from PubChem (CID 58566166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).