methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]ethyl]carbamate

C45H43N9O4 — CID 58421331

IUPACmethyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]ethyl]carbamate
SMILESCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1nc2ncc(-c3ccc(-c4cnc5nc([C@@H]6CCCN6C(=O)[C@H](C)c6ccccc6)[nH]c5c4)cc3)cc2[nH]1)c1ccccc1
InChIInChI=1S/C45H43N9O4/c1-27(28-11-5-3-6-12-28)43(55)53-21-9-15-36(53)41-48-34-23-32(25-46-39(34)51-41)29-17-19-30(20-18-29)33-24-35-40(47-26-33)52-42(49-35)37-16-10-22-54(37)44(56)38(50-45(57)58-2)31-13-7-4-8-14-31/h3-8,11-14,17-20,23-27,36-38H,9-10,15-16,21-22H2,1-2H3,(H,50,57)(H,46,48,51)(H,47,49,52)/t27-,36+,37+,38-/m1/s1
InChIKeyMRTGDJVAGIXNCI-WXQDWNKDSA-N
MW773.90 g/mol
LogP7.79
Rot. Bonds9

About methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]ethyl]carbamate

methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]ethyl]carbamate (PubChem CID 58421331) has the molecular formula C45H43N9O4 and a molecular weight of 773.90 g/mol. Its IUPAC name is methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]ethyl]carbamate
PubChem CID58421331
Molecular FormulaC45H43N9O4
Molecular Weight773.90 g/mol
Exact Mass773.34
IUPAC Namemethyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]ethyl]carbamate
SMILESCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1nc2ncc(-c3ccc(-c4cnc5nc([C@@H]6CCCN6C(=O)[C@H](C)c6ccccc6)[nH]c5c4)cc3)cc2[nH]1)c1ccccc1
InChIInChI=1S/C45H43N9O4/c1-27(28-11-5-3-6-12-28)43(55)53-21-9-15-36(53)41-48-34-23-32(25-46-39(34)51-41)29-17-19-30(20-18-29)33-24-35-40(47-26-33)52-42(49-35)37-16-10-22-54(37)44(56)38(50-45(57)58-2)31-13-7-4-8-14-31/h3-8,11-14,17-20,23-27,36-38H,9-10,15-16,21-22H2,1-2H3,(H,50,57)(H,46,48,51)(H,47,49,52)/t27-,36+,37+,38-/m1/s1
InChIKeyMRTGDJVAGIXNCI-WXQDWNKDSA-N
XLogP7.79
TPSA162.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.90
LogP ≤ 57.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]ethyl]carbamate?
The IUPAC name of methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]ethyl]carbamate (CID 58421331) is methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]ethyl]carbamate.
What is the SMILES notation for methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]ethyl]carbamate?
The canonical SMILES for methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]ethyl]carbamate is COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1nc2ncc(-c3ccc(-c4cnc5nc([C@@H]6CCCN6C(=O)[C@H](C)c6ccccc6)[nH]c5c4)cc3)cc2[nH]1)c1ccccc1.
What is the InChIKey of methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]ethyl]carbamate?
The InChIKey is MRTGDJVAGIXNCI-WXQDWNKDSA-N. The full InChI is InChI=1S/C45H43N9O4/c1-27(28-11-5-3-6-12-28)43(55)53-21-9-15-36(53)41-48-34-23-32(25-46-39(34)51-41)29-17-19-30(20-18-29)33-24-35-40(47-26-33)52-42(49-35)37-16-10-22-54(37)44(56)38(50-45(57)58-2)31-13-7-4-8-14-31/h3-8,11-14,17-20,23-27,36-38H,9-10,15-16,21-22H2,1-2H3,(H,50,57)(H,46,48,51)(H,47,49,52)/t27-,36+,37+,38-/m1/s1.
What are the key properties of methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]ethyl]carbamate?
methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]ethyl]carbamate has a molecular weight of 773.90 g/mol, XLogP of 7.79, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]ethyl]carbamate is sourced from PubChem (CID 58421331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).