N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(piperidine-1-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]piperidine-1-carboxamide

C50H72N10O4 — CID 58449783

IUPACN-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(piperidine-1-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]piperidine-1-carboxamide
SMILESCC(C)[C@H](NC(=O)N1CCCCC1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C34CCC(c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)N6CCCCC6)C(C)C)[nH]5)(CC3)CC4)cc2)[nH]1
InChIInChI=1S/C50H72N10O4/c1-33(2)41(55-47(63)57-25-7-5-8-26-57)45(61)59-29-11-13-38(59)43-51-31-37(53-43)35-15-17-36(18-16-35)49-19-22-50(23-20-49,24-21-49)40-32-52-44(54-40)39-14-12-30-60(39)46(62)42(34(3)4)56-48(64)58-27-9-6-10-28-58/h15-18,31-34,38-39,41-42H,5-14,19-30H2,1-4H3,(H,51,53)(H,52,54)(H,55,63)(H,56,64)/t38-,39-,41-,42-,49?,50?/m0/s1
InChIKeyALKKZWGTLSBVEF-RKGODDRKSA-N
MW877.19 g/mol
LogP8.11
Rot. Bonds11

About N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(piperidine-1-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]piperidine-1-carboxamide

N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(piperidine-1-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]piperidine-1-carboxamide (PubChem CID 58449783) has the molecular formula C50H72N10O4 and a molecular weight of 877.19 g/mol. Its IUPAC name is N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(piperidine-1-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]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(piperidine-1-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]piperidine-1-carboxamide
PubChem CID58449783
Molecular FormulaC50H72N10O4
Molecular Weight877.19 g/mol
Exact Mass876.57
IUPAC NameN-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(piperidine-1-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]piperidine-1-carboxamide
SMILESCC(C)[C@H](NC(=O)N1CCCCC1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C34CCC(c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)N6CCCCC6)C(C)C)[nH]5)(CC3)CC4)cc2)[nH]1
InChIInChI=1S/C50H72N10O4/c1-33(2)41(55-47(63)57-25-7-5-8-26-57)45(61)59-29-11-13-38(59)43-51-31-37(53-43)35-15-17-36(18-16-35)49-19-22-50(23-20-49,24-21-49)40-32-52-44(54-40)39-14-12-30-60(39)46(62)42(34(3)4)56-48(64)58-27-9-6-10-28-58/h15-18,31-34,38-39,41-42H,5-14,19-30H2,1-4H3,(H,51,53)(H,52,54)(H,55,63)(H,56,64)/t38-,39-,41-,42-,49?,50?/m0/s1
InChIKeyALKKZWGTLSBVEF-RKGODDRKSA-N
XLogP8.11
TPSA162.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.19
LogP ≤ 58.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(piperidine-1-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]piperidine-1-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-(piperidine-1-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]piperidine-1-carboxamide?
The IUPAC name of N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(piperidine-1-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]piperidine-1-carboxamide (CID 58449783) is N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(piperidine-1-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]piperidine-1-carboxamide.
What is the SMILES notation for N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(piperidine-1-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]piperidine-1-carboxamide?
The canonical SMILES for N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(piperidine-1-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]piperidine-1-carboxamide is CC(C)[C@H](NC(=O)N1CCCCC1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C34CCC(c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)N6CCCCC6)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-(piperidine-1-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]piperidine-1-carboxamide?
The InChIKey is ALKKZWGTLSBVEF-RKGODDRKSA-N. The full InChI is InChI=1S/C50H72N10O4/c1-33(2)41(55-47(63)57-25-7-5-8-26-57)45(61)59-29-11-13-38(59)43-51-31-37(53-43)35-15-17-36(18-16-35)49-19-22-50(23-20-49,24-21-49)40-32-52-44(54-40)39-14-12-30-60(39)46(62)42(34(3)4)56-48(64)58-27-9-6-10-28-58/h15-18,31-34,38-39,41-42H,5-14,19-30H2,1-4H3,(H,51,53)(H,52,54)(H,55,63)(H,56,64)/t38-,39-,41-,42-,49?,50?/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-(piperidine-1-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]piperidine-1-carboxamide?
N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(piperidine-1-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]piperidine-1-carboxamide has a molecular weight of 877.19 g/mol, XLogP of 8.11, 11 rotatable bonds, 4 hydrogen bond donors, and 6 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-(piperidine-1-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]piperidine-1-carboxamide is sourced from PubChem (CID 58449783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).