N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-7-(3-hydroxypropoxy)-2-[(2-methyl-1,3-oxazole-5-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2-methyl-1,3-oxazole-5-carboxamide

C34H34N10O9 — CID 155787023

IUPACN-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-7-(3-hydroxypropoxy)-2-[(2-methyl-1,3-oxazole-5-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2-methyl-1,3-oxazole-5-carboxamide
SMILESCOc1cc(C(N)=O)cc2nc(NC(=O)c3cnc(C)o3)n(C/C=C/Cn3c(NC(=O)c4cnc(C)o4)nc4cc(C(N)=O)cc(OCCCO)c43)c12
InChIInChI=1S/C34H34N10O9/c1-17-37-15-25(52-17)31(48)41-33-39-21-11-19(29(35)46)13-23(50-3)27(21)43(33)7-4-5-8-44-28-22(12-20(30(36)47)14-24(28)51-10-6-9-45)40-34(44)42-32(49)26-16-38-18(2)53-26/h4-5,11-16,45H,6-10H2,1-3H3,(H2,35,46)(H2,36,47)(H,39,41,48)(H,40,42,49)/b5-4+
InChIKeySLSXLDQYYYCDRO-SNAWJCMRSA-N
MW726.71 g/mol
LogP2.71
Rot. Bonds15

About N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-7-(3-hydroxypropoxy)-2-[(2-methyl-1,3-oxazole-5-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2-methyl-1,3-oxazole-5-carboxamide

N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-7-(3-hydroxypropoxy)-2-[(2-methyl-1,3-oxazole-5-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2-methyl-1,3-oxazole-5-carboxamide (PubChem CID 155787023) has the molecular formula C34H34N10O9 and a molecular weight of 726.71 g/mol. Its IUPAC name is N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-7-(3-hydroxypropoxy)-2-[(2-methyl-1,3-oxazole-5-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2-methyl-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-7-(3-hydroxypropoxy)-2-[(2-methyl-1,3-oxazole-5-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2-methyl-1,3-oxazole-5-carboxamide
PubChem CID155787023
Molecular FormulaC34H34N10O9
Molecular Weight726.71 g/mol
Exact Mass726.25
IUPAC NameN-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-7-(3-hydroxypropoxy)-2-[(2-methyl-1,3-oxazole-5-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2-methyl-1,3-oxazole-5-carboxamide
SMILESCOc1cc(C(N)=O)cc2nc(NC(=O)c3cnc(C)o3)n(C/C=C/Cn3c(NC(=O)c4cnc(C)o4)nc4cc(C(N)=O)cc(OCCCO)c43)c12
InChIInChI=1S/C34H34N10O9/c1-17-37-15-25(52-17)31(48)41-33-39-21-11-19(29(35)46)13-23(50-3)27(21)43(33)7-4-5-8-44-28-22(12-20(30(36)47)14-24(28)51-10-6-9-45)40-34(44)42-32(49)26-16-38-18(2)53-26/h4-5,11-16,45H,6-10H2,1-3H3,(H2,35,46)(H2,36,47)(H,39,41,48)(H,40,42,49)/b5-4+
InChIKeySLSXLDQYYYCDRO-SNAWJCMRSA-N
XLogP2.71
TPSA270.77 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.71
LogP ≤ 52.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

Diabzi sting agonist-1
CID 131986624
STING agonist-17
CID 164887458
STING agonist-13
CID 164887459
1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide
CID 131986582
STING agonist-18
CID 132000129
1-[(2E)-4-{5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)-1H-benzimidazol-1-yl}but-2-en-1-yl]-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-methoxy-1H-benzimidazole-5-carboxamide
CID 153624047
STING agonist-20
CID 155787013
2-[5-[[2-Butyl-4-methyl-6-(4-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155539281
2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-(1H-imidazol-2-yl)-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide
CID 164615286
2-[(2-Ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]butyl]-7-methoxybenzimidazole-5-carboxamide
CID 168282280
benzyl N-[3-[5-carbamoyl-7-methoxy-2-(pyridine-2-carbonylamino)benzimidazol-1-yl]propyl]carbamate
CID 155534270
benzyl N-[3-[5-carbamoyl-7-(3-methoxypropoxy)-2-(pyridine-2-carbonylamino)benzimidazol-1-yl]propyl]carbamate
CID 155540142

Frequently Asked Questions

What is the IUPAC name of N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-7-(3-hydroxypropoxy)-2-[(2-methyl-1,3-oxazole-5-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2-methyl-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-7-(3-hydroxypropoxy)-2-[(2-methyl-1,3-oxazole-5-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2-methyl-1,3-oxazole-5-carboxamide (CID 155787023) is N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-7-(3-hydroxypropoxy)-2-[(2-methyl-1,3-oxazole-5-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2-methyl-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-7-(3-hydroxypropoxy)-2-[(2-methyl-1,3-oxazole-5-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2-methyl-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-7-(3-hydroxypropoxy)-2-[(2-methyl-1,3-oxazole-5-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2-methyl-1,3-oxazole-5-carboxamide is COc1cc(C(N)=O)cc2nc(NC(=O)c3cnc(C)o3)n(C/C=C/Cn3c(NC(=O)c4cnc(C)o4)nc4cc(C(N)=O)cc(OCCCO)c43)c12.
What is the InChIKey of N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-7-(3-hydroxypropoxy)-2-[(2-methyl-1,3-oxazole-5-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2-methyl-1,3-oxazole-5-carboxamide?
The InChIKey is SLSXLDQYYYCDRO-SNAWJCMRSA-N. The full InChI is InChI=1S/C34H34N10O9/c1-17-37-15-25(52-17)31(48)41-33-39-21-11-19(29(35)46)13-23(50-3)27(21)43(33)7-4-5-8-44-28-22(12-20(30(36)47)14-24(28)51-10-6-9-45)40-34(44)42-32(49)26-16-38-18(2)53-26/h4-5,11-16,45H,6-10H2,1-3H3,(H2,35,46)(H2,36,47)(H,39,41,48)(H,40,42,49)/b5-4+.
What are the key properties of N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-7-(3-hydroxypropoxy)-2-[(2-methyl-1,3-oxazole-5-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2-methyl-1,3-oxazole-5-carboxamide?
N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-7-(3-hydroxypropoxy)-2-[(2-methyl-1,3-oxazole-5-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2-methyl-1,3-oxazole-5-carboxamide has a molecular weight of 726.71 g/mol, XLogP of 2.71, 15 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-7-(3-hydroxypropoxy)-2-[(2-methyl-1,3-oxazole-5-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2-methyl-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 155787023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).