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

C47H45N9O6 — CID 70642248

IUPACmethyl N-[(1R)-2-[2-[2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@@H](C(=O)N1CCCC1c1cc2[nH]c(-c3ccc(-c4cnc5nc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]c5c4)cc3)cc2cn1)c1ccccc1
InChIInChI=1S/C47H45N9O6/c1-61-46(59)52-40(30-11-5-3-6-12-30)44(57)55-21-9-15-38(55)36-25-35-33(27-48-36)24-34(50-35)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/h3-8,11-14,17-20,23-27,38-41,50H,9-10,15-16,21-22H2,1-2H3,(H,52,59)(H,53,60)(H,49,51,54)/t38?,39-,40+,41+/m0/s1
InChIKeyYEBZKMYZGOKUJI-JIXLOVBSSA-N
MW831.93 g/mol
LogP7.69
Rot. Bonds10

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

methyl N-[(1R)-2-[2-[2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 70642248) has the molecular formula C47H45N9O6 and a molecular weight of 831.93 g/mol. Its IUPAC name is methyl N-[(1R)-2-[2-[2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1R)-2-[2-[2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
PubChem CID70642248
Molecular FormulaC47H45N9O6
Molecular Weight831.93 g/mol
Exact Mass831.35
IUPAC Namemethyl N-[(1R)-2-[2-[2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@@H](C(=O)N1CCCC1c1cc2[nH]c(-c3ccc(-c4cnc5nc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]c5c4)cc3)cc2cn1)c1ccccc1
InChIInChI=1S/C47H45N9O6/c1-61-46(59)52-40(30-11-5-3-6-12-30)44(57)55-21-9-15-38(55)36-25-35-33(27-48-36)24-34(50-35)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/h3-8,11-14,17-20,23-27,38-41,50H,9-10,15-16,21-22H2,1-2H3,(H,52,59)(H,53,60)(H,49,51,54)/t38?,39-,40+,41+/m0/s1
InChIKeyYEBZKMYZGOKUJI-JIXLOVBSSA-N
XLogP7.69
TPSA187.53 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.93
LogP ≤ 57.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[2-[2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of methyl N-[(1R)-2-[2-[2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 70642248) is methyl N-[(1R)-2-[2-[2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for methyl N-[(1R)-2-[2-[2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for methyl N-[(1R)-2-[2-[2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@@H](C(=O)N1CCCC1c1cc2[nH]c(-c3ccc(-c4cnc5nc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]c5c4)cc3)cc2cn1)c1ccccc1.
What is the InChIKey of methyl N-[(1R)-2-[2-[2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is YEBZKMYZGOKUJI-JIXLOVBSSA-N. The full InChI is InChI=1S/C47H45N9O6/c1-61-46(59)52-40(30-11-5-3-6-12-30)44(57)55-21-9-15-38(55)36-25-35-33(27-48-36)24-34(50-35)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/h3-8,11-14,17-20,23-27,38-41,50H,9-10,15-16,21-22H2,1-2H3,(H,52,59)(H,53,60)(H,49,51,54)/t38?,39-,40+,41+/m0/s1.
What are the key properties of methyl N-[(1R)-2-[2-[2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
methyl N-[(1R)-2-[2-[2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 831.93 g/mol, XLogP of 7.69, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1R)-2-[2-[2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 70642248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).