methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[2-methyl-4-[4-[2-[(3S)-3-[(2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C44H50N8O5 — CID 130401733

IUPACmethyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[2-methyl-4-[4-[2-[(3S)-3-[(2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5C6CCC(C6)[C@@H]5C(=O)NCc5ccc[nH]c5=O)[nH]4)cc3)cc2C)[nH]1)C(C)C
InChIInChI=1S/C44H50N8O5/c1-24(2)38(51-44(56)57-4)43(55)52-18-6-8-35(52)39-46-23-34(50-39)32-16-15-28(19-25(32)3)26-9-11-27(12-10-26)33-22-47-40(49-33)36-29-13-14-30(20-29)37(36)42(54)48-21-31-7-5-17-45-41(31)53/h5,7,9-12,15-17,19,22-24,29-30,35-38H,6,8,13-14,18,20-21H2,1-4H3,(H,45,53)(H,46,50)(H,47,49)(H,48,54)(H,51,56)/t29?,30?,35-,36?,37-,38-/m0/s1
InChIKeyBYWHGXOOWRGPNI-KMOLMDNFSA-N
MW770.93 g/mol
LogP6.62
Rot. Bonds11

About methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[2-methyl-4-[4-[2-[(3S)-3-[(2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[2-methyl-4-[4-[2-[(3S)-3-[(2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 130401733) has the molecular formula C44H50N8O5 and a molecular weight of 770.93 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[2-methyl-4-[4-[2-[(3S)-3-[(2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[2-methyl-4-[4-[2-[(3S)-3-[(2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
PubChem CID130401733
Molecular FormulaC44H50N8O5
Molecular Weight770.93 g/mol
Exact Mass770.39
IUPAC Namemethyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[2-methyl-4-[4-[2-[(3S)-3-[(2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5C6CCC(C6)[C@@H]5C(=O)NCc5ccc[nH]c5=O)[nH]4)cc3)cc2C)[nH]1)C(C)C
InChIInChI=1S/C44H50N8O5/c1-24(2)38(51-44(56)57-4)43(55)52-18-6-8-35(52)39-46-23-34(50-39)32-16-15-28(19-25(32)3)26-9-11-27(12-10-26)33-22-47-40(49-33)36-29-13-14-30(20-29)37(36)42(54)48-21-31-7-5-17-45-41(31)53/h5,7,9-12,15-17,19,22-24,29-30,35-38H,6,8,13-14,18,20-21H2,1-4H3,(H,45,53)(H,46,50)(H,47,49)(H,48,54)(H,51,56)/t29?,30?,35-,36?,37-,38-/m0/s1
InChIKeyBYWHGXOOWRGPNI-KMOLMDNFSA-N
XLogP6.62
TPSA177.96 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.93
LogP ≤ 56.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[2-methyl-4-[4-[2-[(3S)-3-[(2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2R)-3-[(2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 130401974
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(3S)-3-[(2-cyclopropyl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 130400933
methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(3S)-3-[(2-propan-2-yl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 130401442
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(3S)-3-(benzylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 130400902
methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2R)-3-(pyrimidin-5-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 130401589
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2R)-3-(2-hydroxyethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 130401281
methyl N-[3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R,3R,4R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 130401411
methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(3S)-3-[(2-cyclopropyl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
CID 130401879
methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2R)-3-[(2-propan-2-yl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 130401365
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S,3S)-3-[(6-methoxy-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 130401722
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-[(6-fluoro-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 130401415
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R,3R,4R)-3-[(6-fluoro-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 130401461

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[2-methyl-4-[4-[2-[(3S)-3-[(2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[2-methyl-4-[4-[2-[(3S)-3-[(2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 130401733) is methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[2-methyl-4-[4-[2-[(3S)-3-[(2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[2-methyl-4-[4-[2-[(3S)-3-[(2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[2-methyl-4-[4-[2-[(3S)-3-[(2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5C6CCC(C6)[C@@H]5C(=O)NCc5ccc[nH]c5=O)[nH]4)cc3)cc2C)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[2-methyl-4-[4-[2-[(3S)-3-[(2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The InChIKey is BYWHGXOOWRGPNI-KMOLMDNFSA-N. The full InChI is InChI=1S/C44H50N8O5/c1-24(2)38(51-44(56)57-4)43(55)52-18-6-8-35(52)39-46-23-34(50-39)32-16-15-28(19-25(32)3)26-9-11-27(12-10-26)33-22-47-40(49-33)36-29-13-14-30(20-29)37(36)42(54)48-21-31-7-5-17-45-41(31)53/h5,7,9-12,15-17,19,22-24,29-30,35-38H,6,8,13-14,18,20-21H2,1-4H3,(H,45,53)(H,46,50)(H,47,49)(H,48,54)(H,51,56)/t29?,30?,35-,36?,37-,38-/m0/s1.
What are the key properties of methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[2-methyl-4-[4-[2-[(3S)-3-[(2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[2-methyl-4-[4-[2-[(3S)-3-[(2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 770.93 g/mol, XLogP of 6.62, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[2-methyl-4-[4-[2-[(3S)-3-[(2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 130401733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).