N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(4-oxopiperidine-1-carbonyl)amino]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]-4-oxopiperidine-1-carboxamide

C50H68N10O6 — CID 58449406

IUPACN-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(4-oxopiperidine-1-carbonyl)amino]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]-4-oxopiperidine-1-carboxamide
SMILESCC(C)[C@H](NC(=O)N1CCC(=O)CC1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C34CCC(c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)N6CCC(=O)CC6)C(C)C)[nH]5)(CC3)CC4)cc2)[nH]1
InChIInChI=1S/C50H68N10O6/c1-31(2)41(55-47(65)57-25-13-35(61)14-26-57)45(63)59-23-5-7-38(59)43-51-29-37(53-43)33-9-11-34(12-10-33)49-17-20-50(21-18-49,22-19-49)40-30-52-44(54-40)39-8-6-24-60(39)46(64)42(32(3)4)56-48(66)58-27-15-36(62)16-28-58/h9-12,29-32,38-39,41-42H,5-8,13-28H2,1-4H3,(H,51,53)(H,52,54)(H,55,65)(H,56,66)/t38-,39-,41-,42-,49?,50?/m0/s1
InChIKeyKIIGIQOTNRPRDE-RKGODDRKSA-N
MW905.16 g/mol
LogP6.47
Rot. Bonds11

About N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(4-oxopiperidine-1-carbonyl)amino]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]-4-oxopiperidine-1-carboxamide

N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(4-oxopiperidine-1-carbonyl)amino]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]-4-oxopiperidine-1-carboxamide (PubChem CID 58449406) has the molecular formula C50H68N10O6 and a molecular weight of 905.16 g/mol. Its IUPAC name is N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(4-oxopiperidine-1-carbonyl)amino]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]-4-oxopiperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(4-oxopiperidine-1-carbonyl)amino]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]-4-oxopiperidine-1-carboxamide
PubChem CID58449406
Molecular FormulaC50H68N10O6
Molecular Weight905.16 g/mol
Exact Mass904.53
IUPAC NameN-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(4-oxopiperidine-1-carbonyl)amino]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]-4-oxopiperidine-1-carboxamide
SMILESCC(C)[C@H](NC(=O)N1CCC(=O)CC1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C34CCC(c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)N6CCC(=O)CC6)C(C)C)[nH]5)(CC3)CC4)cc2)[nH]1
InChIInChI=1S/C50H68N10O6/c1-31(2)41(55-47(65)57-25-13-35(61)14-26-57)45(63)59-23-5-7-38(59)43-51-29-37(53-43)33-9-11-34(12-10-33)49-17-20-50(21-18-49,22-19-49)40-30-52-44(54-40)39-8-6-24-60(39)46(64)42(32(3)4)56-48(66)58-27-15-36(62)16-28-58/h9-12,29-32,38-39,41-42H,5-8,13-28H2,1-4H3,(H,51,53)(H,52,54)(H,55,65)(H,56,66)/t38-,39-,41-,42-,49?,50?/m0/s1
InChIKeyKIIGIQOTNRPRDE-RKGODDRKSA-N
XLogP6.47
TPSA196.80 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.16
LogP ≤ 56.47
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-[(4-oxopiperidine-1-carbonyl)amino]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]-4-oxopiperidine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[(4-oxopiperidine-1-carbonyl)amino]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]-4-oxopiperidine-1-carboxamide?
The IUPAC name of N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(4-oxopiperidine-1-carbonyl)amino]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]-4-oxopiperidine-1-carboxamide (CID 58449406) is N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(4-oxopiperidine-1-carbonyl)amino]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]-4-oxopiperidine-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-[(4-oxopiperidine-1-carbonyl)amino]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]-4-oxopiperidine-1-carboxamide?
The canonical SMILES for N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(4-oxopiperidine-1-carbonyl)amino]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]-4-oxopiperidine-1-carboxamide is CC(C)[C@H](NC(=O)N1CCC(=O)CC1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C34CCC(c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)N6CCC(=O)CC6)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-[(4-oxopiperidine-1-carbonyl)amino]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]-4-oxopiperidine-1-carboxamide?
The InChIKey is KIIGIQOTNRPRDE-RKGODDRKSA-N. The full InChI is InChI=1S/C50H68N10O6/c1-31(2)41(55-47(65)57-25-13-35(61)14-26-57)45(63)59-23-5-7-38(59)43-51-29-37(53-43)33-9-11-34(12-10-33)49-17-20-50(21-18-49,22-19-49)40-30-52-44(54-40)39-8-6-24-60(39)46(64)42(32(3)4)56-48(66)58-27-15-36(62)16-28-58/h9-12,29-32,38-39,41-42H,5-8,13-28H2,1-4H3,(H,51,53)(H,52,54)(H,55,65)(H,56,66)/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-[(4-oxopiperidine-1-carbonyl)amino]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]-4-oxopiperidine-1-carboxamide?
N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(4-oxopiperidine-1-carbonyl)amino]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]-4-oxopiperidine-1-carboxamide has a molecular weight of 905.16 g/mol, XLogP of 6.47, 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-[(4-oxopiperidine-1-carbonyl)amino]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]-4-oxopiperidine-1-carboxamide is sourced from PubChem (CID 58449406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).