N-[2-(dimethylamino)ethyl]-4-[6-[2-[4-[[(2R)-2-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl]carbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide

C67H62N14O4 — CID 138648957

IUPACN-[2-(dimethylamino)ethyl]-4-[6-[2-[4-[[(2R)-2-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl]carbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide
SMILESC[C@H](CNC(=O)c1ccc(-c2nc3ccc(-c4ccc5nc(-c6ccc(C(=O)NCCN(C)C)cc6)[nH]c5c4)cc3[nH]2)cc1)NC(=O)c1ccc(-c2nc3ccc(-c4ccc5nc(-c6ccc(C(=O)NCCN(C)C)cc6)[nH]c5c4)cc3[nH]2)cc1
InChIInChI=1S/C67H62N14O4/c1-39(71-67(85)47-20-12-43(13-21-47)63-75-55-29-25-51(37-59(55)79-63)49-23-27-53-57(35-49)77-61(73-53)41-8-16-45(17-9-41)65(83)69-31-33-81(4)5)38-70-66(84)46-18-10-42(11-19-46)62-74-54-28-24-50(36-58(54)78-62)48-22-26-52-56(34-48)76-60(72-52)40-6-14-44(15-7-40)64(82)68-30-32-80(2)3/h6-29,34-37,39H,30-33,38H2,1-5H3,(H,68,82)(H,69,83)(H,70,84)(H,71,85)(H,72,76)(H,73,77)(H,74,78)(H,75,79)/t39-/m1/s1
InChIKeyFUJODHAWEMZQDV-LDLOPFEMSA-N
MW1127.33 g/mol
LogP10.32
Rot. Bonds19

About N-[2-(dimethylamino)ethyl]-4-[6-[2-[4-[[(2R)-2-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl]carbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide

N-[2-(dimethylamino)ethyl]-4-[6-[2-[4-[[(2R)-2-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl]carbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide (PubChem CID 138648957) has the molecular formula C67H62N14O4 and a molecular weight of 1127.33 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-[6-[2-[4-[[(2R)-2-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl]carbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-4-[6-[2-[4-[[(2R)-2-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl]carbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide
PubChem CID138648957
Molecular FormulaC67H62N14O4
Molecular Weight1127.33 g/mol
Exact Mass1126.51
IUPAC NameN-[2-(dimethylamino)ethyl]-4-[6-[2-[4-[[(2R)-2-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl]carbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide
SMILESC[C@H](CNC(=O)c1ccc(-c2nc3ccc(-c4ccc5nc(-c6ccc(C(=O)NCCN(C)C)cc6)[nH]c5c4)cc3[nH]2)cc1)NC(=O)c1ccc(-c2nc3ccc(-c4ccc5nc(-c6ccc(C(=O)NCCN(C)C)cc6)[nH]c5c4)cc3[nH]2)cc1
InChIInChI=1S/C67H62N14O4/c1-39(71-67(85)47-20-12-43(13-21-47)63-75-55-29-25-51(37-59(55)79-63)49-23-27-53-57(35-49)77-61(73-53)41-8-16-45(17-9-41)65(83)69-31-33-81(4)5)38-70-66(84)46-18-10-42(11-19-46)62-74-54-28-24-50(36-58(54)78-62)48-22-26-52-56(34-48)76-60(72-52)40-6-14-44(15-7-40)64(82)68-30-32-80(2)3/h6-29,34-37,39H,30-33,38H2,1-5H3,(H,68,82)(H,69,83)(H,70,84)(H,71,85)(H,72,76)(H,73,77)(H,74,78)(H,75,79)/t39-/m1/s1
InChIKeyFUJODHAWEMZQDV-LDLOPFEMSA-N
XLogP10.32
TPSA237.60 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001127.33
LogP ≤ 510.32
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze N-[2-(dimethylamino)ethyl]-4-[6-[2-[4-[[(2R)-2-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl]carbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-[6-[2-[4-[[(2R)-2-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl]carbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-4-[6-[2-[4-[[(2R)-2-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl]carbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide (CID 138648957) is N-[2-(dimethylamino)ethyl]-4-[6-[2-[4-[[(2R)-2-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl]carbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-[6-[2-[4-[[(2R)-2-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl]carbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-[6-[2-[4-[[(2R)-2-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl]carbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide is C[C@H](CNC(=O)c1ccc(-c2nc3ccc(-c4ccc5nc(-c6ccc(C(=O)NCCN(C)C)cc6)[nH]c5c4)cc3[nH]2)cc1)NC(=O)c1ccc(-c2nc3ccc(-c4ccc5nc(-c6ccc(C(=O)NCCN(C)C)cc6)[nH]c5c4)cc3[nH]2)cc1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-[6-[2-[4-[[(2R)-2-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl]carbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide?
The InChIKey is FUJODHAWEMZQDV-LDLOPFEMSA-N. The full InChI is InChI=1S/C67H62N14O4/c1-39(71-67(85)47-20-12-43(13-21-47)63-75-55-29-25-51(37-59(55)79-63)49-23-27-53-57(35-49)77-61(73-53)41-8-16-45(17-9-41)65(83)69-31-33-81(4)5)38-70-66(84)46-18-10-42(11-19-46)62-74-54-28-24-50(36-58(54)78-62)48-22-26-52-56(34-48)76-60(72-52)40-6-14-44(15-7-40)64(82)68-30-32-80(2)3/h6-29,34-37,39H,30-33,38H2,1-5H3,(H,68,82)(H,69,83)(H,70,84)(H,71,85)(H,72,76)(H,73,77)(H,74,78)(H,75,79)/t39-/m1/s1.
What are the key properties of N-[2-(dimethylamino)ethyl]-4-[6-[2-[4-[[(2R)-2-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl]carbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide?
N-[2-(dimethylamino)ethyl]-4-[6-[2-[4-[[(2R)-2-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl]carbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide has a molecular weight of 1127.33 g/mol, XLogP of 10.32, 19 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-4-[6-[2-[4-[[(2R)-2-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl]carbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide is sourced from PubChem (CID 138648957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).