1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide

C45H53N15O7 — CID 164887459

IUPAC1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
SMILESCCn1nc(C)cc1C(=O)NCCCOc1cc(C(N)=O)cc2nc(NC(=O)c3cc(C)nn3CC)n(C/C=C/Cn3c(NC(=O)c4cc(C)nn4CC)nc4cc(C(N)=O)cc(OC)c43)c12
InChIInChI=1S/C45H53N15O7/c1-8-58-32(18-25(4)53-58)41(63)48-14-13-17-67-36-24-29(40(47)62)22-31-38(36)57(45(50-31)52-43(65)34-20-27(6)55-60(34)10-3)16-12-11-15-56-37-30(21-28(39(46)61)23-35(37)66-7)49-44(56)51-42(64)33-19-26(5)54-59(33)9-2/h11-12,18-24H,8-10,13-17H2,1-7H3,(H2,46,61)(H2,47,62)(H,48,63)(H,49,51,64)(H,50,52,65)/b12-11+
InChIKeySPGORUIXYNTYKM-VAWYXSNFSA-N
MW916.02 g/mol
LogP4.13
Rot. Bonds20

About 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide

1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide (PubChem CID 164887459) has the molecular formula C45H53N15O7 and a molecular weight of 916.02 g/mol. Its IUPAC name is 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
PubChem CID164887459
Molecular FormulaC45H53N15O7
Molecular Weight916.02 g/mol
Exact Mass915.43
IUPAC Name1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
SMILESCCn1nc(C)cc1C(=O)NCCCOc1cc(C(N)=O)cc2nc(NC(=O)c3cc(C)nn3CC)n(C/C=C/Cn3c(NC(=O)c4cc(C)nn4CC)nc4cc(C(N)=O)cc(OC)c43)c12
InChIInChI=1S/C45H53N15O7/c1-8-58-32(18-25(4)53-58)41(63)48-14-13-17-67-36-24-29(40(47)62)22-31-38(36)57(45(50-31)52-43(65)34-20-27(6)55-60(34)10-3)16-12-11-15-56-37-30(21-28(39(46)61)23-35(37)66-7)49-44(56)51-42(64)33-19-26(5)54-59(33)9-2/h11-12,18-24H,8-10,13-17H2,1-7H3,(H2,46,61)(H2,47,62)(H,48,63)(H,49,51,64)(H,50,52,65)/b12-11+
InChIKeySPGORUIXYNTYKM-VAWYXSNFSA-N
XLogP4.13
TPSA281.04 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500916.02
LogP ≤ 54.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

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 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide?
The IUPAC name of 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide (CID 164887459) is 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide.
What is the SMILES notation for 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide?
The canonical SMILES for 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide is CCn1nc(C)cc1C(=O)NCCCOc1cc(C(N)=O)cc2nc(NC(=O)c3cc(C)nn3CC)n(C/C=C/Cn3c(NC(=O)c4cc(C)nn4CC)nc4cc(C(N)=O)cc(OC)c43)c12.
What is the InChIKey of 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide?
The InChIKey is SPGORUIXYNTYKM-VAWYXSNFSA-N. The full InChI is InChI=1S/C45H53N15O7/c1-8-58-32(18-25(4)53-58)41(63)48-14-13-17-67-36-24-29(40(47)62)22-31-38(36)57(45(50-31)52-43(65)34-20-27(6)55-60(34)10-3)16-12-11-15-56-37-30(21-28(39(46)61)23-35(37)66-7)49-44(56)51-42(64)33-19-26(5)54-59(33)9-2/h11-12,18-24H,8-10,13-17H2,1-7H3,(H2,46,61)(H2,47,62)(H,48,63)(H,49,51,64)(H,50,52,65)/b12-11+.
What are the key properties of 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide?
1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide has a molecular weight of 916.02 g/mol, XLogP of 4.13, 20 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide is sourced from PubChem (CID 164887459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).