N-[5-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-[2-[2-[2-[2-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrol-1-yl]ethoxy]ethoxy]ethyl]pyrrol-3-yl]-4-formamido-1-methylimidazole-2-carboxamide

C50H66N22O10 — CID 44589588

IUPACN-[5-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-[2-[2-[2-[2-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrol-1-yl]ethoxy]ethoxy]ethyl]pyrrol-3-yl]-4-formamido-1-methylimidazole-2-carboxamide
SMILESCN(C)CCNC(=O)c1nc(NC(=O)c2cc(NC(=O)c3nc(NC=O)cn3C)cn2CCOCCOCCn2cc(NC(=O)c3nc(NC(=O)c4nccn4C)cn3C)cc2C(=O)Nc2cn(C)c(C(=O)NCCN(C)C)n2)cn1C
InChIInChI=1S/C50H66N22O10/c1-64(2)13-10-52-46(76)40-58-36(27-68(40)7)61-44(74)33-22-31(55-49(79)42-57-35(54-30-73)26-67(42)6)24-71(33)16-18-81-20-21-82-19-17-72-25-32(56-50(80)43-60-38(29-70(43)9)63-48(78)39-51-12-15-66(39)5)23-34(72)45(75)62-37-28-69(8)41(59-37)47(77)53-11-14-65(3)4/h12,15,22-30H,10-11,13-14,16-21H2,1-9H3,(H,52,76)(H,53,77)(H,54,73)(H,55,79)(H,56,80)(H,61,74)(H,62,75)(H,63,78)
InChIKeyHFSSESQUTIOCTI-UHFFFAOYSA-N
MW1135.22 g/mol
LogP0.10
Rot. Bonds29

About N-[5-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-[2-[2-[2-[2-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrol-1-yl]ethoxy]ethoxy]ethyl]pyrrol-3-yl]-4-formamido-1-methylimidazole-2-carboxamide

N-[5-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-[2-[2-[2-[2-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrol-1-yl]ethoxy]ethoxy]ethyl]pyrrol-3-yl]-4-formamido-1-methylimidazole-2-carboxamide (PubChem CID 44589588) has the molecular formula C50H66N22O10 and a molecular weight of 1135.22 g/mol. Its IUPAC name is N-[5-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-[2-[2-[2-[2-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrol-1-yl]ethoxy]ethoxy]ethyl]pyrrol-3-yl]-4-formamido-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[5-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-[2-[2-[2-[2-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrol-1-yl]ethoxy]ethoxy]ethyl]pyrrol-3-yl]-4-formamido-1-methylimidazole-2-carboxamide
PubChem CID44589588
Molecular FormulaC50H66N22O10
Molecular Weight1135.22 g/mol
Exact Mass1134.53
IUPAC NameN-[5-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-[2-[2-[2-[2-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrol-1-yl]ethoxy]ethoxy]ethyl]pyrrol-3-yl]-4-formamido-1-methylimidazole-2-carboxamide
SMILESCN(C)CCNC(=O)c1nc(NC(=O)c2cc(NC(=O)c3nc(NC=O)cn3C)cn2CCOCCOCCn2cc(NC(=O)c3nc(NC(=O)c4nccn4C)cn3C)cc2C(=O)Nc2cn(C)c(C(=O)NCCN(C)C)n2)cn1C
InChIInChI=1S/C50H66N22O10/c1-64(2)13-10-52-46(76)40-58-36(27-68(40)7)61-44(74)33-22-31(55-49(79)42-57-35(54-30-73)26-67(42)6)24-71(33)16-18-81-20-21-82-19-17-72-25-32(56-50(80)43-60-38(29-70(43)9)63-48(78)39-51-12-15-66(39)5)23-34(72)45(75)62-37-28-69(8)41(59-37)47(77)53-11-14-65(3)4/h12,15,22-30H,10-11,13-14,16-21H2,1-9H3,(H,52,76)(H,53,77)(H,54,73)(H,55,79)(H,56,80)(H,61,74)(H,62,75)(H,63,78)
InChIKeyHFSSESQUTIOCTI-UHFFFAOYSA-N
XLogP0.10
TPSA356.70 Ų
H-Bond Donors8
H-Bond Acceptors24
Rotatable Bonds29
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001135.22
LogP ≤ 50.10
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[5-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-[2-[2-[2-[2-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrol-1-yl]ethoxy]ethoxy]ethyl]pyrrol-3-yl]-4-formamido-1-methylimidazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-[2-[2-[2-[2-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrol-1-yl]ethoxy]ethoxy]ethyl]pyrrol-3-yl]-4-formamido-1-methylimidazole-2-carboxamide?
The IUPAC name of N-[5-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-[2-[2-[2-[2-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrol-1-yl]ethoxy]ethoxy]ethyl]pyrrol-3-yl]-4-formamido-1-methylimidazole-2-carboxamide (CID 44589588) is N-[5-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-[2-[2-[2-[2-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrol-1-yl]ethoxy]ethoxy]ethyl]pyrrol-3-yl]-4-formamido-1-methylimidazole-2-carboxamide.
What is the SMILES notation for N-[5-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-[2-[2-[2-[2-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrol-1-yl]ethoxy]ethoxy]ethyl]pyrrol-3-yl]-4-formamido-1-methylimidazole-2-carboxamide?
The canonical SMILES for N-[5-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-[2-[2-[2-[2-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrol-1-yl]ethoxy]ethoxy]ethyl]pyrrol-3-yl]-4-formamido-1-methylimidazole-2-carboxamide is CN(C)CCNC(=O)c1nc(NC(=O)c2cc(NC(=O)c3nc(NC=O)cn3C)cn2CCOCCOCCn2cc(NC(=O)c3nc(NC(=O)c4nccn4C)cn3C)cc2C(=O)Nc2cn(C)c(C(=O)NCCN(C)C)n2)cn1C.
What is the InChIKey of N-[5-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-[2-[2-[2-[2-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrol-1-yl]ethoxy]ethoxy]ethyl]pyrrol-3-yl]-4-formamido-1-methylimidazole-2-carboxamide?
The InChIKey is HFSSESQUTIOCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H66N22O10/c1-64(2)13-10-52-46(76)40-58-36(27-68(40)7)61-44(74)33-22-31(55-49(79)42-57-35(54-30-73)26-67(42)6)24-71(33)16-18-81-20-21-82-19-17-72-25-32(56-50(80)43-60-38(29-70(43)9)63-48(78)39-51-12-15-66(39)5)23-34(72)45(75)62-37-28-69(8)41(59-37)47(77)53-11-14-65(3)4/h12,15,22-30H,10-11,13-14,16-21H2,1-9H3,(H,52,76)(H,53,77)(H,54,73)(H,55,79)(H,56,80)(H,61,74)(H,62,75)(H,63,78).
What are the key properties of N-[5-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-[2-[2-[2-[2-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrol-1-yl]ethoxy]ethoxy]ethyl]pyrrol-3-yl]-4-formamido-1-methylimidazole-2-carboxamide?
N-[5-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-[2-[2-[2-[2-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrol-1-yl]ethoxy]ethoxy]ethyl]pyrrol-3-yl]-4-formamido-1-methylimidazole-2-carboxamide has a molecular weight of 1135.22 g/mol, XLogP of 0.10, 29 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-[2-[2-[2-[2-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrol-1-yl]ethoxy]ethoxy]ethyl]pyrrol-3-yl]-4-formamido-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 44589588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).