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

C47H47N9O6 — CID 123197901

IUPACmethyl N-[2-hydroxy-2-[2-[2-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCCC1c1nc2ncc(-c3ccc(-c4cc5ncc(C6CCCN6C(O)C(NC(=O)OC)c6ccccc6)cc5[nH]4)cc3)cc2[nH]1)c1ccccc1
InChIInChI=1S/C47H47N9O6/c1-61-46(59)52-40(30-11-5-3-6-12-30)44(57)55-21-9-15-38(55)33-24-36-35(48-27-33)25-34(50-36)29-19-17-28(18-20-29)32-23-37-42(49-26-32)54-43(51-37)39-16-10-22-56(39)45(58)41(53-47(60)62-2)31-13-7-4-8-14-31/h3-8,11-14,17-20,23-27,38-41,44,50,57H,9-10,15-16,21-22H2,1-2H3,(H,52,59)(H,53,60)(H,49,51,54)
InChIKeyDGNLWVQWWZPFBV-UHFFFAOYSA-N
MW833.95 g/mol
LogP7.48
Rot. Bonds11

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

methyl N-[2-hydroxy-2-[2-[2-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate (PubChem CID 123197901) has the molecular formula C47H47N9O6 and a molecular weight of 833.95 g/mol. Its IUPAC name is methyl N-[2-hydroxy-2-[2-[2-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-hydroxy-2-[2-[2-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate
PubChem CID123197901
Molecular FormulaC47H47N9O6
Molecular Weight833.95 g/mol
Exact Mass833.36
IUPAC Namemethyl N-[2-hydroxy-2-[2-[2-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCCC1c1nc2ncc(-c3ccc(-c4cc5ncc(C6CCCN6C(O)C(NC(=O)OC)c6ccccc6)cc5[nH]4)cc3)cc2[nH]1)c1ccccc1
InChIInChI=1S/C47H47N9O6/c1-61-46(59)52-40(30-11-5-3-6-12-30)44(57)55-21-9-15-38(55)33-24-36-35(48-27-33)25-34(50-36)29-19-17-28(18-20-29)32-23-37-42(49-26-32)54-43(51-37)39-16-10-22-56(39)45(58)41(53-47(60)62-2)31-13-7-4-8-14-31/h3-8,11-14,17-20,23-27,38-41,44,50,57H,9-10,15-16,21-22H2,1-2H3,(H,52,59)(H,53,60)(H,49,51,54)
InChIKeyDGNLWVQWWZPFBV-UHFFFAOYSA-N
XLogP7.48
TPSA190.69 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.95
LogP ≤ 57.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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

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Related Compounds

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
CID 49772296
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
CID 49773238
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
CID 57339451
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
CID 57339466
methyl N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 57339471
methyl N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenyl-acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-methyl-2-oxo-ethyl]carbamate
CID 57611057
methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 58449601
methyl N-[(1S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenyl-acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 58449667
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]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenyl-ethyl]carbamate
CID 58449705
methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]cyclohexyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenyl-ethyl]carbamate
CID 58449814
methyl N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 59166559
(2R)-2-morpholin-4-yl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-morpholin-4-yl-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
CID 67146760

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-hydroxy-2-[2-[2-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate?
The IUPAC name of methyl N-[2-hydroxy-2-[2-[2-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate (CID 123197901) is methyl N-[2-hydroxy-2-[2-[2-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate.
What is the SMILES notation for methyl N-[2-hydroxy-2-[2-[2-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate?
The canonical SMILES for methyl N-[2-hydroxy-2-[2-[2-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1nc2ncc(-c3ccc(-c4cc5ncc(C6CCCN6C(O)C(NC(=O)OC)c6ccccc6)cc5[nH]4)cc3)cc2[nH]1)c1ccccc1.
What is the InChIKey of methyl N-[2-hydroxy-2-[2-[2-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate?
The InChIKey is DGNLWVQWWZPFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H47N9O6/c1-61-46(59)52-40(30-11-5-3-6-12-30)44(57)55-21-9-15-38(55)33-24-36-35(48-27-33)25-34(50-36)29-19-17-28(18-20-29)32-23-37-42(49-26-32)54-43(51-37)39-16-10-22-56(39)45(58)41(53-47(60)62-2)31-13-7-4-8-14-31/h3-8,11-14,17-20,23-27,38-41,44,50,57H,9-10,15-16,21-22H2,1-2H3,(H,52,59)(H,53,60)(H,49,51,54).
What are the key properties of methyl N-[2-hydroxy-2-[2-[2-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate?
methyl N-[2-hydroxy-2-[2-[2-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate has a molecular weight of 833.95 g/mol, XLogP of 7.48, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-hydroxy-2-[2-[2-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate is sourced from PubChem (CID 123197901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).