N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide

C48H68N10O6 — CID 58449614

IUPACN-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide
SMILESCC(C)[C@H](NC(=O)N1CCOCC1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C34CCC(c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)N6CCOCC6)C(C)C)[nH]5)(CC3)CC4)cc2)[nH]1
InChIInChI=1S/C48H68N10O6/c1-31(2)39(53-45(61)55-21-25-63-26-22-55)43(59)57-19-5-7-36(57)41-49-29-35(51-41)33-9-11-34(12-10-33)47-13-16-48(17-14-47,18-15-47)38-30-50-42(52-38)37-8-6-20-58(37)44(60)40(32(3)4)54-46(62)56-23-27-64-28-24-56/h9-12,29-32,36-37,39-40H,5-8,13-28H2,1-4H3,(H,49,51)(H,50,52)(H,53,61)(H,54,62)/t36-,37-,39-,40-,47?,48?/m0/s1
InChIKeyVZLJTPAUHPWBAY-VVWNABJRSA-N
MW881.14 g/mol
LogP5.80
Rot. Bonds11

About N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide

N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide (PubChem CID 58449614) has the molecular formula C48H68N10O6 and a molecular weight of 881.14 g/mol. Its IUPAC name is N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide
PubChem CID58449614
Molecular FormulaC48H68N10O6
Molecular Weight881.14 g/mol
Exact Mass880.53
IUPAC NameN-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide
SMILESCC(C)[C@H](NC(=O)N1CCOCC1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C34CCC(c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)N6CCOCC6)C(C)C)[nH]5)(CC3)CC4)cc2)[nH]1
InChIInChI=1S/C48H68N10O6/c1-31(2)39(53-45(61)55-21-25-63-26-22-55)43(59)57-19-5-7-36(57)41-49-29-35(51-41)33-9-11-34(12-10-33)47-13-16-48(17-14-47,18-15-47)38-30-50-42(52-38)37-8-6-20-58(37)44(60)40(32(3)4)54-46(62)56-23-27-64-28-24-56/h9-12,29-32,36-37,39-40H,5-8,13-28H2,1-4H3,(H,49,51)(H,50,52)(H,53,61)(H,54,62)/t36-,37-,39-,40-,47?,48?/m0/s1
InChIKeyVZLJTPAUHPWBAY-VVWNABJRSA-N
XLogP5.80
TPSA181.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.14
LogP ≤ 55.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide?
The IUPAC name of N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide (CID 58449614) is N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide is CC(C)[C@H](NC(=O)N1CCOCC1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C34CCC(c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)N6CCOCC6)C(C)C)[nH]5)(CC3)CC4)cc2)[nH]1.
What is the InChIKey of N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide?
The InChIKey is VZLJTPAUHPWBAY-VVWNABJRSA-N. The full InChI is InChI=1S/C48H68N10O6/c1-31(2)39(53-45(61)55-21-25-63-26-22-55)43(59)57-19-5-7-36(57)41-49-29-35(51-41)33-9-11-34(12-10-33)47-13-16-48(17-14-47,18-15-47)38-30-50-42(52-38)37-8-6-20-58(37)44(60)40(32(3)4)54-46(62)56-23-27-64-28-24-56/h9-12,29-32,36-37,39-40H,5-8,13-28H2,1-4H3,(H,49,51)(H,50,52)(H,53,61)(H,54,62)/t36-,37-,39-,40-,47?,48?/m0/s1.
What are the key properties of N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide?
N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide has a molecular weight of 881.14 g/mol, XLogP of 5.80, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 58449614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).