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

C38H44N12O7 — CID 155786980

IUPAC1-[(E)-4-[5-carbamoyl-2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
SMILESCCc1nn(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCO)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OC)c21
InChIInChI=1S/C38H44N12O7/c1-6-25-24(20-47(4)46-25)35(54)43-37-42-27-17-23(34(40)53)19-30(57-14-10-13-51)32(27)49(37)12-9-8-11-48-31-26(16-22(33(39)52)18-29(31)56-5)41-38(48)44-36(55)28-15-21(3)45-50(28)7-2/h8-9,15-20,51H,6-7,10-14H2,1-5H3,(H2,39,52)(H2,40,53)(H,41,44,55)(H,42,43,54)/b9-8+
InChIKeyBARVLWGEXXBNMM-CMDGGOBGSA-N
MW780.85 g/mol
LogP2.94
Rot. Bonds17

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

1-[(E)-4-[5-carbamoyl-2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide (PubChem CID 155786980) has the molecular formula C38H44N12O7 and a molecular weight of 780.85 g/mol. Its IUPAC name is 1-[(E)-4-[5-carbamoyl-2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)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-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
PubChem CID155786980
Molecular FormulaC38H44N12O7
Molecular Weight780.85 g/mol
Exact Mass780.35
IUPAC Name1-[(E)-4-[5-carbamoyl-2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
SMILESCCc1nn(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCO)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OC)c21
InChIInChI=1S/C38H44N12O7/c1-6-25-24(20-47(4)46-25)35(54)43-37-42-27-17-23(34(40)53)19-30(57-14-10-13-51)32(27)49(37)12-9-8-11-48-31-26(16-22(33(39)52)18-29(31)56-5)41-38(48)44-36(55)28-15-21(3)45-50(28)7-2/h8-9,15-20,51H,6-7,10-14H2,1-5H3,(H2,39,52)(H2,40,53)(H,41,44,55)(H,42,43,54)/b9-8+
InChIKeyBARVLWGEXXBNMM-CMDGGOBGSA-N
XLogP2.94
TPSA254.35 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.85
LogP ≤ 52.94
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 1-[(E)-4-[5-carbamoyl-2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)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-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide (CID 155786980) is 1-[(E)-4-[5-carbamoyl-2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)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-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)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-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide is CCc1nn(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCO)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OC)c21.
What is the InChIKey of 1-[(E)-4-[5-carbamoyl-2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide?
The InChIKey is BARVLWGEXXBNMM-CMDGGOBGSA-N. The full InChI is InChI=1S/C38H44N12O7/c1-6-25-24(20-47(4)46-25)35(54)43-37-42-27-17-23(34(40)53)19-30(57-14-10-13-51)32(27)49(37)12-9-8-11-48-31-26(16-22(33(39)52)18-29(31)56-5)41-38(48)44-36(55)28-15-21(3)45-50(28)7-2/h8-9,15-20,51H,6-7,10-14H2,1-5H3,(H2,39,52)(H2,40,53)(H,41,44,55)(H,42,43,54)/b9-8+.
What are the key properties of 1-[(E)-4-[5-carbamoyl-2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide?
1-[(E)-4-[5-carbamoyl-2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide has a molecular weight of 780.85 g/mol, XLogP of 2.94, 17 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-[5-carbamoyl-2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide is sourced from PubChem (CID 155786980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).