N-[3-[4-[3-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]phenyl]triazol-1-yl]propyl]-4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide

C75H68N16O4 — CID 138650080

IUPACN-[3-[4-[3-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]phenyl]triazol-1-yl]propyl]-4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide
SMILESCN(C)CCCOc1ccc(-c2nc3cc(-c4ccc5[nH]c(-c6ccc(C(=O)NCCCn7cc(-c8cccc(NC(=O)c9ccc(-c%10nc%11cc(-c%12ccc%13[nH]c(-c%14ccc(C(=O)NCCN(C)C)cc%14)nc%13c%12)ccc%11[nH]%10)cc9)c8)nn7)cc6)nc5c4)ccc3[nH]2)cc1
InChIInChI=1S/C75H68N16O4/c1-89(2)36-7-39-95-59-28-22-49(23-29-59)72-82-63-33-27-56(44-67(63)86-72)55-25-31-60-64(42-55)83-69(79-60)46-10-16-50(17-11-46)73(92)76-34-6-37-91-45-68(87-88-91)57-8-5-9-58(40-57)78-75(94)52-20-14-48(15-21-52)71-81-62-32-26-54(43-66(62)85-71)53-24-30-61-65(41-53)84-70(80-61)47-12-18-51(19-13-47)74(93)77-35-38-90(3)4/h5,8-33,40-45H,6-7,34-39H2,1-4H3,(H,76,92)(H,77,93)(H,78,94)(H,79,83)(H,80,84)(H,81,85)(H,82,86)
InChIKeyYRRODUQSWCXAQL-UHFFFAOYSA-N
MW1257.48 g/mol
LogP13.15
Rot. Bonds23

About N-[3-[4-[3-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]phenyl]triazol-1-yl]propyl]-4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide

N-[3-[4-[3-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]phenyl]triazol-1-yl]propyl]-4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide (PubChem CID 138650080) has the molecular formula C75H68N16O4 and a molecular weight of 1257.48 g/mol. Its IUPAC name is N-[3-[4-[3-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]phenyl]triazol-1-yl]propyl]-4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-[4-[3-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]phenyl]triazol-1-yl]propyl]-4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide
PubChem CID138650080
Molecular FormulaC75H68N16O4
Molecular Weight1257.48 g/mol
Exact Mass1256.56
IUPAC NameN-[3-[4-[3-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]phenyl]triazol-1-yl]propyl]-4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide
SMILESCN(C)CCCOc1ccc(-c2nc3cc(-c4ccc5[nH]c(-c6ccc(C(=O)NCCCn7cc(-c8cccc(NC(=O)c9ccc(-c%10nc%11cc(-c%12ccc%13[nH]c(-c%14ccc(C(=O)NCCN(C)C)cc%14)nc%13c%12)ccc%11[nH]%10)cc9)c8)nn7)cc6)nc5c4)ccc3[nH]2)cc1
InChIInChI=1S/C75H68N16O4/c1-89(2)36-7-39-95-59-28-22-49(23-29-59)72-82-63-33-27-56(44-67(63)86-72)55-25-31-60-64(42-55)83-69(79-60)46-10-16-50(17-11-46)73(92)76-34-6-37-91-45-68(87-88-91)57-8-5-9-58(40-57)78-75(94)52-20-14-48(15-21-52)71-81-62-32-26-54(43-66(62)85-71)53-24-30-61-65(41-53)84-70(80-61)47-12-18-51(19-13-47)74(93)77-35-38-90(3)4/h5,8-33,40-45H,6-7,34-39H2,1-4H3,(H,76,92)(H,77,93)(H,78,94)(H,79,83)(H,80,84)(H,81,85)(H,82,86)
InChIKeyYRRODUQSWCXAQL-UHFFFAOYSA-N
XLogP13.15
TPSA248.44 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms95
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001257.48
LogP ≤ 513.15
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[3-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]phenyl]triazol-1-yl]propyl]-4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide?
The IUPAC name of N-[3-[4-[3-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]phenyl]triazol-1-yl]propyl]-4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide (CID 138650080) is N-[3-[4-[3-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]phenyl]triazol-1-yl]propyl]-4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide.
What is the SMILES notation for N-[3-[4-[3-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]phenyl]triazol-1-yl]propyl]-4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide?
The canonical SMILES for N-[3-[4-[3-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]phenyl]triazol-1-yl]propyl]-4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide is CN(C)CCCOc1ccc(-c2nc3cc(-c4ccc5[nH]c(-c6ccc(C(=O)NCCCn7cc(-c8cccc(NC(=O)c9ccc(-c%10nc%11cc(-c%12ccc%13[nH]c(-c%14ccc(C(=O)NCCN(C)C)cc%14)nc%13c%12)ccc%11[nH]%10)cc9)c8)nn7)cc6)nc5c4)ccc3[nH]2)cc1.
What is the InChIKey of N-[3-[4-[3-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]phenyl]triazol-1-yl]propyl]-4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide?
The InChIKey is YRRODUQSWCXAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H68N16O4/c1-89(2)36-7-39-95-59-28-22-49(23-29-59)72-82-63-33-27-56(44-67(63)86-72)55-25-31-60-64(42-55)83-69(79-60)46-10-16-50(17-11-46)73(92)76-34-6-37-91-45-68(87-88-91)57-8-5-9-58(40-57)78-75(94)52-20-14-48(15-21-52)71-81-62-32-26-54(43-66(62)85-71)53-24-30-61-65(41-53)84-70(80-61)47-12-18-51(19-13-47)74(93)77-35-38-90(3)4/h5,8-33,40-45H,6-7,34-39H2,1-4H3,(H,76,92)(H,77,93)(H,78,94)(H,79,83)(H,80,84)(H,81,85)(H,82,86).
What are the key properties of N-[3-[4-[3-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]phenyl]triazol-1-yl]propyl]-4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide?
N-[3-[4-[3-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]phenyl]triazol-1-yl]propyl]-4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide has a molecular weight of 1257.48 g/mol, XLogP of 13.15, 23 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[3-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]phenyl]triazol-1-yl]propyl]-4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide is sourced from PubChem (CID 138650080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).