[5-[5-[[1-[(E)-4-[5-(3-benzamidopropylcarbamoyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-5-carbamoylbenzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]-2-methylpentan-2-yl] N-[3-[[1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carbonyl]amino]propyl]carbamate

C86H96N26O11 — CID 146694468

IUPAC[5-[5-[[1-[(E)-4-[5-(3-benzamidopropylcarbamoyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-5-carbamoylbenzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]-2-methylpentan-2-yl] N-[3-[[1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carbonyl]amino]propyl]carbamate
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(=O)NCCCNC(=O)OC(C)(C)CCCn3nc(C)cc3C(=O)Nc3nc4cc(C(N)=O)ccc4n3C/C=C/Cn3c(NC(=O)c4cc(C)nn4CC)nc4cc(C(=O)NCCCNC(=O)c5ccccc5)ccc43)ccc21
InChIInChI=1S/C86H96N26O11/c1-10-109-68(43-51(4)101-109)77(118)97-81-93-60-47-56(72(87)113)25-29-64(60)105(81)38-16-18-40-107-67-32-28-59(50-63(67)96-84(107)99-79(120)70-45-53(6)103-111(70)12-3)76(117)91-36-22-37-92-85(122)123-86(8,9)33-20-42-112-71(46-54(7)104-112)80(121)100-82-94-61-48-57(73(88)114)26-30-65(61)106(82)39-17-19-41-108-66-31-27-58(75(116)90-35-21-34-89-74(115)55-23-14-13-15-24-55)49-62(66)95-83(108)98-78(119)69-44-52(5)102-110(69)11-2/h13-19,23-32,43-50H,10-12,20-22,33-42H2,1-9H3,(H2,87,113)(H2,88,114)(H,89,115)(H,90,116)(H,91,117)(H,92,122)(H,93,97,118)(H,94,100,121)(H,95,98,119)(H,96,99,120)/b18-16+,19-17+
InChIKeyQMVCZROJTFKAQT-YWNVXTCZSA-N
MW1669.88 g/mol
LogP9.54
Rot. Bonds37

About [5-[5-[[1-[(E)-4-[5-(3-benzamidopropylcarbamoyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-5-carbamoylbenzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]-2-methylpentan-2-yl] N-[3-[[1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carbonyl]amino]propyl]carbamate

[5-[5-[[1-[(E)-4-[5-(3-benzamidopropylcarbamoyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-5-carbamoylbenzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]-2-methylpentan-2-yl] N-[3-[[1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carbonyl]amino]propyl]carbamate (PubChem CID 146694468) has the molecular formula C86H96N26O11 and a molecular weight of 1669.88 g/mol. Its IUPAC name is [5-[5-[[1-[(E)-4-[5-(3-benzamidopropylcarbamoyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-5-carbamoylbenzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]-2-methylpentan-2-yl] N-[3-[[1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carbonyl]amino]propyl]carbamate.

Molecular Properties

Compound Name[5-[5-[[1-[(E)-4-[5-(3-benzamidopropylcarbamoyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-5-carbamoylbenzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]-2-methylpentan-2-yl] N-[3-[[1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carbonyl]amino]propyl]carbamate
PubChem CID146694468
Molecular FormulaC86H96N26O11
Molecular Weight1669.88 g/mol
Exact Mass1668.78
IUPAC Name[5-[5-[[1-[(E)-4-[5-(3-benzamidopropylcarbamoyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-5-carbamoylbenzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]-2-methylpentan-2-yl] N-[3-[[1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carbonyl]amino]propyl]carbamate
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(=O)NCCCNC(=O)OC(C)(C)CCCn3nc(C)cc3C(=O)Nc3nc4cc(C(N)=O)ccc4n3C/C=C/Cn3c(NC(=O)c4cc(C)nn4CC)nc4cc(C(=O)NCCCNC(=O)c5ccccc5)ccc43)ccc21
InChIInChI=1S/C86H96N26O11/c1-10-109-68(43-51(4)101-109)77(118)97-81-93-60-47-56(72(87)113)25-29-64(60)105(81)38-16-18-40-107-67-32-28-59(50-63(67)96-84(107)99-79(120)70-45-53(6)103-111(70)12-3)76(117)91-36-22-37-92-85(122)123-86(8,9)33-20-42-112-71(46-54(7)104-112)80(121)100-82-94-61-48-57(73(88)114)26-30-65(61)106(82)39-17-19-41-108-66-31-27-58(75(116)90-35-21-34-89-74(115)55-23-14-13-15-24-55)49-62(66)95-83(108)98-78(119)69-44-52(5)102-110(69)11-2/h13-19,23-32,43-50H,10-12,20-22,33-42H2,1-9H3,(H2,87,113)(H2,88,114)(H,89,115)(H,90,116)(H,91,117)(H,92,122)(H,93,97,118)(H,94,100,121)(H,95,98,119)(H,96,99,120)/b18-16+,19-17+
InChIKeyQMVCZROJTFKAQT-YWNVXTCZSA-N
XLogP9.54
TPSA470.77 Ų
H-Bond Donors10
H-Bond Acceptors27
Rotatable Bonds37
Heavy Atoms123
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001669.88
LogP ≤ 59.54
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1027

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 [5-[5-[[1-[(E)-4-[5-(3-benzamidopropylcarbamoyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-5-carbamoylbenzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]-2-methylpentan-2-yl] N-[3-[[1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carbonyl]amino]propyl]carbamate?
The IUPAC name of [5-[5-[[1-[(E)-4-[5-(3-benzamidopropylcarbamoyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-5-carbamoylbenzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]-2-methylpentan-2-yl] N-[3-[[1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carbonyl]amino]propyl]carbamate (CID 146694468) is [5-[5-[[1-[(E)-4-[5-(3-benzamidopropylcarbamoyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-5-carbamoylbenzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]-2-methylpentan-2-yl] N-[3-[[1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carbonyl]amino]propyl]carbamate.
What is the SMILES notation for [5-[5-[[1-[(E)-4-[5-(3-benzamidopropylcarbamoyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-5-carbamoylbenzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]-2-methylpentan-2-yl] N-[3-[[1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carbonyl]amino]propyl]carbamate?
The canonical SMILES for [5-[5-[[1-[(E)-4-[5-(3-benzamidopropylcarbamoyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-5-carbamoylbenzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]-2-methylpentan-2-yl] N-[3-[[1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carbonyl]amino]propyl]carbamate is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(=O)NCCCNC(=O)OC(C)(C)CCCn3nc(C)cc3C(=O)Nc3nc4cc(C(N)=O)ccc4n3C/C=C/Cn3c(NC(=O)c4cc(C)nn4CC)nc4cc(C(=O)NCCCNC(=O)c5ccccc5)ccc43)ccc21.
What is the InChIKey of [5-[5-[[1-[(E)-4-[5-(3-benzamidopropylcarbamoyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-5-carbamoylbenzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]-2-methylpentan-2-yl] N-[3-[[1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carbonyl]amino]propyl]carbamate?
The InChIKey is QMVCZROJTFKAQT-YWNVXTCZSA-N. The full InChI is InChI=1S/C86H96N26O11/c1-10-109-68(43-51(4)101-109)77(118)97-81-93-60-47-56(72(87)113)25-29-64(60)105(81)38-16-18-40-107-67-32-28-59(50-63(67)96-84(107)99-79(120)70-45-53(6)103-111(70)12-3)76(117)91-36-22-37-92-85(122)123-86(8,9)33-20-42-112-71(46-54(7)104-112)80(121)100-82-94-61-48-57(73(88)114)26-30-65(61)106(82)39-17-19-41-108-66-31-27-58(75(116)90-35-21-34-89-74(115)55-23-14-13-15-24-55)49-62(66)95-83(108)98-78(119)69-44-52(5)102-110(69)11-2/h13-19,23-32,43-50H,10-12,20-22,33-42H2,1-9H3,(H2,87,113)(H2,88,114)(H,89,115)(H,90,116)(H,91,117)(H,92,122)(H,93,97,118)(H,94,100,121)(H,95,98,119)(H,96,99,120)/b18-16+,19-17+.
What are the key properties of [5-[5-[[1-[(E)-4-[5-(3-benzamidopropylcarbamoyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-5-carbamoylbenzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]-2-methylpentan-2-yl] N-[3-[[1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carbonyl]amino]propyl]carbamate?
[5-[5-[[1-[(E)-4-[5-(3-benzamidopropylcarbamoyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-5-carbamoylbenzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]-2-methylpentan-2-yl] N-[3-[[1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carbonyl]amino]propyl]carbamate has a molecular weight of 1669.88 g/mol, XLogP of 9.54, 37 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-[[1-[(E)-4-[5-(3-benzamidopropylcarbamoyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-5-carbamoylbenzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]-2-methylpentan-2-yl] N-[3-[[1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carbonyl]amino]propyl]carbamate is sourced from PubChem (CID 146694468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).