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]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide

C36H38N10O9 — CID 155786965

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]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide
SMILESCCc1nc(C)oc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cnc(C)o2)nc2cc(C(N)=O)cc(OCCCO)c21
InChIInChI=1S/C36H38N10O9/c1-5-22-30(55-19(3)40-22)34(51)44-36-41-23-13-20(31(37)48)15-25(52-4)28(23)45(36)9-6-7-10-46-29-24(14-21(32(38)49)16-26(29)53-12-8-11-47)42-35(46)43-33(50)27-17-39-18(2)54-27/h6-7,13-17,47H,5,8-12H2,1-4H3,(H2,37,48)(H2,38,49)(H,41,44,51)(H,42,43,50)/b7-6+
InChIKeyIVYCGCDFMYFFSN-VOTSOKGWSA-N
MW754.76 g/mol
LogP3.27
Rot. Bonds16

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]-4-ethyl-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]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide (PubChem CID 155786965) has the molecular formula C36H38N10O9 and a molecular weight of 754.76 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]-4-ethyl-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]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide
PubChem CID155786965
Molecular FormulaC36H38N10O9
Molecular Weight754.76 g/mol
Exact Mass754.28
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]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide
SMILESCCc1nc(C)oc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cnc(C)o2)nc2cc(C(N)=O)cc(OCCCO)c21
InChIInChI=1S/C36H38N10O9/c1-5-22-30(55-19(3)40-22)34(51)44-36-41-23-13-20(31(37)48)15-25(52-4)28(23)45(36)9-6-7-10-46-29-24(14-21(32(38)49)16-26(29)53-12-8-11-47)42-35(46)43-33(50)27-17-39-18(2)54-27/h6-7,13-17,47H,5,8-12H2,1-4H3,(H2,37,48)(H2,38,49)(H,41,44,51)(H,42,43,50)/b7-6+
InChIKeyIVYCGCDFMYFFSN-VOTSOKGWSA-N
XLogP3.27
TPSA270.77 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.76
LogP ≤ 53.27
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-[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]-4-ethyl-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]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide (CID 155786965) 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]-4-ethyl-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]-4-ethyl-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]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide is CCc1nc(C)oc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cnc(C)o2)nc2cc(C(N)=O)cc(OCCCO)c21.
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]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide?
The InChIKey is IVYCGCDFMYFFSN-VOTSOKGWSA-N. The full InChI is InChI=1S/C36H38N10O9/c1-5-22-30(55-19(3)40-22)34(51)44-36-41-23-13-20(31(37)48)15-25(52-4)28(23)45(36)9-6-7-10-46-29-24(14-21(32(38)49)16-26(29)53-12-8-11-47)42-35(46)43-33(50)27-17-39-18(2)54-27/h6-7,13-17,47H,5,8-12H2,1-4H3,(H2,37,48)(H2,38,49)(H,41,44,51)(H,42,43,50)/b7-6+.
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]-4-ethyl-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]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide has a molecular weight of 754.76 g/mol, XLogP of 3.27, 16 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]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 155786965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).