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

C38H42N10O7S2 — CID 155786984

IUPACN-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide
SMILESCCc1nc(C)sc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2sc(C)nc2CC)nc2cc(C(N)=O)cc(OCCCO)c21
InChIInChI=1S/C38H42N10O7S2/c1-6-23-31(56-19(3)41-23)35(52)45-37-43-25-15-21(33(39)50)17-27(54-5)29(25)47(37)11-8-9-12-48-30-26(16-22(34(40)51)18-28(30)55-14-10-13-49)44-38(48)46-36(53)32-24(7-2)42-20(4)57-32/h8-9,15-18,49H,6-7,10-14H2,1-5H3,(H2,39,50)(H2,40,51)(H,43,45,52)(H,44,46,53)/b9-8+
InChIKeyZBXXACVSGOEIOT-CMDGGOBGSA-N
MW814.95 g/mol
LogP4.77
Rot. Bonds17

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

N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide (PubChem CID 155786984) has the molecular formula C38H42N10O7S2 and a molecular weight of 814.95 g/mol. Its IUPAC name is N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide
PubChem CID155786984
Molecular FormulaC38H42N10O7S2
Molecular Weight814.95 g/mol
Exact Mass814.27
IUPAC NameN-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide
SMILESCCc1nc(C)sc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2sc(C)nc2CC)nc2cc(C(N)=O)cc(OCCCO)c21
InChIInChI=1S/C38H42N10O7S2/c1-6-23-31(56-19(3)41-23)35(52)45-37-43-25-15-21(33(39)50)17-27(54-5)29(25)47(37)11-8-9-12-48-30-26(16-22(34(40)51)18-28(30)55-14-10-13-49)44-38(48)46-36(53)32-24(7-2)42-20(4)57-32/h8-9,15-18,49H,6-7,10-14H2,1-5H3,(H2,39,50)(H2,40,51)(H,43,45,52)(H,44,46,53)/b9-8+
InChIKeyZBXXACVSGOEIOT-CMDGGOBGSA-N
XLogP4.77
TPSA244.49 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.95
LogP ≤ 54.77
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-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide (CID 155786984) is N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide is CCc1nc(C)sc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2sc(C)nc2CC)nc2cc(C(N)=O)cc(OCCCO)c21.
What is the InChIKey of N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is ZBXXACVSGOEIOT-CMDGGOBGSA-N. The full InChI is InChI=1S/C38H42N10O7S2/c1-6-23-31(56-19(3)41-23)35(52)45-37-43-25-15-21(33(39)50)17-27(54-5)29(25)47(37)11-8-9-12-48-30-26(16-22(34(40)51)18-28(30)55-14-10-13-49)44-38(48)46-36(53)32-24(7-2)42-20(4)57-32/h8-9,15-18,49H,6-7,10-14H2,1-5H3,(H2,39,50)(H2,40,51)(H,43,45,52)(H,44,46,53)/b9-8+.
What are the key properties of N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide?
N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 814.95 g/mol, XLogP of 4.77, 17 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-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 155786984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).