N-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridin-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide

C36H39N11O7S — CID 155786876

IUPACN-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridin-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide
SMILESCCc1nc(C)oc1C(=O)Nc1nc2cc(C(N)=O)cnc2n1C/C=C/Cn1c(NC(=O)c2sc(C)nc2CC)nc2cc(C(N)=O)cc(OCCCO)c21
InChIInChI=1S/C36H39N11O7S/c1-5-22-28(54-18(3)40-22)33(51)44-36-43-25-15-21(31(38)50)17-39-32(25)47(36)11-8-7-10-46-27-24(14-20(30(37)49)16-26(27)53-13-9-12-48)42-35(46)45-34(52)29-23(6-2)41-19(4)55-29/h7-8,14-17,48H,5-6,9-13H2,1-4H3,(H2,37,49)(H2,38,50)(H,42,45,52)(H,43,44,51)/b8-7+
InChIKeyWHSOIEUQXOJLFO-BQYQJAHWSA-N
MW769.84 g/mol
LogP3.69
Rot. Bonds16

About N-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridin-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide

N-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridin-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide (PubChem CID 155786876) has the molecular formula C36H39N11O7S and a molecular weight of 769.84 g/mol. Its IUPAC name is N-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridin-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridin-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide
PubChem CID155786876
Molecular FormulaC36H39N11O7S
Molecular Weight769.84 g/mol
Exact Mass769.28
IUPAC NameN-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridin-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide
SMILESCCc1nc(C)oc1C(=O)Nc1nc2cc(C(N)=O)cnc2n1C/C=C/Cn1c(NC(=O)c2sc(C)nc2CC)nc2cc(C(N)=O)cc(OCCCO)c21
InChIInChI=1S/C36H39N11O7S/c1-5-22-28(54-18(3)40-22)33(51)44-36-43-25-15-21(31(38)50)17-39-32(25)47(36)11-8-7-10-46-27-24(14-20(30(37)49)16-26(27)53-13-9-12-48)42-35(46)45-34(52)29-23(6-2)41-19(4)55-29/h7-8,14-17,48H,5-6,9-13H2,1-4H3,(H2,37,49)(H2,38,50)(H,42,45,52)(H,43,44,51)/b8-7+
InChIKeyWHSOIEUQXOJLFO-BQYQJAHWSA-N
XLogP3.69
TPSA261.29 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.84
LogP ≤ 53.69
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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Frequently Asked Questions

What is the IUPAC name of N-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridin-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridin-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide (CID 155786876) is N-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridin-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridin-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridin-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide is CCc1nc(C)oc1C(=O)Nc1nc2cc(C(N)=O)cnc2n1C/C=C/Cn1c(NC(=O)c2sc(C)nc2CC)nc2cc(C(N)=O)cc(OCCCO)c21.
What is the InChIKey of N-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridin-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide?
The InChIKey is WHSOIEUQXOJLFO-BQYQJAHWSA-N. The full InChI is InChI=1S/C36H39N11O7S/c1-5-22-28(54-18(3)40-22)33(51)44-36-43-25-15-21(31(38)50)17-39-32(25)47(36)11-8-7-10-46-27-24(14-20(30(37)49)16-26(27)53-13-9-12-48)42-35(46)45-34(52)29-23(6-2)41-19(4)55-29/h7-8,14-17,48H,5-6,9-13H2,1-4H3,(H2,37,49)(H2,38,50)(H,42,45,52)(H,43,44,51)/b8-7+.
What are the key properties of N-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridin-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide?
N-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridin-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide has a molecular weight of 769.84 g/mol, XLogP of 3.69, 16 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridin-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 155786876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).