N-[2-(dimethylamino)ethyl]-4-[6-[2-[4-[(3S)-3-[[4-[6-[2-[4-[[2-(dimethylamino)ethylamino]-hydroxymethyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]pyrrolidine-1-carbonyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide

C68H64N14O4 — CID 138649314

IUPACN-[2-(dimethylamino)ethyl]-4-[6-[2-[4-[(3S)-3-[[4-[6-[2-[4-[[2-(dimethylamino)ethylamino]-hydroxymethyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]pyrrolidine-1-carbonyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide
SMILESCN(C)CCNC(=O)c1ccc(-c2nc3ccc(-c4ccc5nc(-c6ccc(C(=O)N7CC[C@H](NC(=O)c8ccc(-c9nc%10ccc(-c%11ccc%12nc(-c%13ccc(C(O)NCCN(C)C)cc%13)[nH]c%12c%11)cc%10[nH]9)cc8)C7)cc6)[nH]c5c4)cc3[nH]2)cc1
InChIInChI=1S/C68H64N14O4/c1-80(2)33-30-69-65(83)44-13-5-40(6-14-44)61-72-53-25-21-48(35-57(53)76-61)50-23-27-55-59(37-50)78-63(74-55)42-9-17-46(18-10-42)67(85)71-52-29-32-82(39-52)68(86)47-19-11-43(12-20-47)64-75-56-28-24-51(38-60(56)79-64)49-22-26-54-58(36-49)77-62(73-54)41-7-15-45(16-8-41)66(84)70-31-34-81(3)4/h5-28,35-38,52,65,69,83H,29-34,39H2,1-4H3,(H,70,84)(H,71,85)(H,72,76)(H,73,77)(H,74,78)(H,75,79)/t52-,65?/m0/s1
InChIKeyDHBNDKWUNQBSAV-YTMSSSNWSA-N
MW1141.35 g/mol
LogP10.27
Rot. Bonds18

About N-[2-(dimethylamino)ethyl]-4-[6-[2-[4-[(3S)-3-[[4-[6-[2-[4-[[2-(dimethylamino)ethylamino]-hydroxymethyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]pyrrolidine-1-carbonyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide

N-[2-(dimethylamino)ethyl]-4-[6-[2-[4-[(3S)-3-[[4-[6-[2-[4-[[2-(dimethylamino)ethylamino]-hydroxymethyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]pyrrolidine-1-carbonyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide (PubChem CID 138649314) has the molecular formula C68H64N14O4 and a molecular weight of 1141.35 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-[6-[2-[4-[(3S)-3-[[4-[6-[2-[4-[[2-(dimethylamino)ethylamino]-hydroxymethyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]pyrrolidine-1-carbonyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-4-[6-[2-[4-[(3S)-3-[[4-[6-[2-[4-[[2-(dimethylamino)ethylamino]-hydroxymethyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]pyrrolidine-1-carbonyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide
PubChem CID138649314
Molecular FormulaC68H64N14O4
Molecular Weight1141.35 g/mol
Exact Mass1140.52
IUPAC NameN-[2-(dimethylamino)ethyl]-4-[6-[2-[4-[(3S)-3-[[4-[6-[2-[4-[[2-(dimethylamino)ethylamino]-hydroxymethyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]pyrrolidine-1-carbonyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide
SMILESCN(C)CCNC(=O)c1ccc(-c2nc3ccc(-c4ccc5nc(-c6ccc(C(=O)N7CC[C@H](NC(=O)c8ccc(-c9nc%10ccc(-c%11ccc%12nc(-c%13ccc(C(O)NCCN(C)C)cc%13)[nH]c%12c%11)cc%10[nH]9)cc8)C7)cc6)[nH]c5c4)cc3[nH]2)cc1
InChIInChI=1S/C68H64N14O4/c1-80(2)33-30-69-65(83)44-13-5-40(6-14-44)61-72-53-25-21-48(35-57(53)76-61)50-23-27-55-59(37-50)78-63(74-55)42-9-17-46(18-10-42)67(85)71-52-29-32-82(39-52)68(86)47-19-11-43(12-20-47)64-75-56-28-24-51(38-60(56)79-64)49-22-26-54-58(36-49)77-62(73-54)41-7-15-45(16-8-41)66(84)70-31-34-81(3)4/h5-28,35-38,52,65,69,83H,29-34,39H2,1-4H3,(H,70,84)(H,71,85)(H,72,76)(H,73,77)(H,74,78)(H,75,79)/t52-,65?/m0/s1
InChIKeyDHBNDKWUNQBSAV-YTMSSSNWSA-N
XLogP10.27
TPSA231.97 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001141.35
LogP ≤ 510.27
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[2-(dimethylamino)ethyl]-4-[6-[2-[4-[(3S)-3-[[4-[6-[2-[4-[[2-(dimethylamino)ethylamino]-hydroxymethyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]pyrrolidine-1-carbonyl]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-[(3S)-3-[[4-[6-[2-[4-[[2-(dimethylamino)ethylamino]-hydroxymethyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]pyrrolidine-1-carbonyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-4-[6-[2-[4-[(3S)-3-[[4-[6-[2-[4-[[2-(dimethylamino)ethylamino]-hydroxymethyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]pyrrolidine-1-carbonyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide (CID 138649314) is N-[2-(dimethylamino)ethyl]-4-[6-[2-[4-[(3S)-3-[[4-[6-[2-[4-[[2-(dimethylamino)ethylamino]-hydroxymethyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]pyrrolidine-1-carbonyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-[6-[2-[4-[(3S)-3-[[4-[6-[2-[4-[[2-(dimethylamino)ethylamino]-hydroxymethyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]pyrrolidine-1-carbonyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-[6-[2-[4-[(3S)-3-[[4-[6-[2-[4-[[2-(dimethylamino)ethylamino]-hydroxymethyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]pyrrolidine-1-carbonyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide is CN(C)CCNC(=O)c1ccc(-c2nc3ccc(-c4ccc5nc(-c6ccc(C(=O)N7CC[C@H](NC(=O)c8ccc(-c9nc%10ccc(-c%11ccc%12nc(-c%13ccc(C(O)NCCN(C)C)cc%13)[nH]c%12c%11)cc%10[nH]9)cc8)C7)cc6)[nH]c5c4)cc3[nH]2)cc1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-[6-[2-[4-[(3S)-3-[[4-[6-[2-[4-[[2-(dimethylamino)ethylamino]-hydroxymethyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]pyrrolidine-1-carbonyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide?
The InChIKey is DHBNDKWUNQBSAV-YTMSSSNWSA-N. The full InChI is InChI=1S/C68H64N14O4/c1-80(2)33-30-69-65(83)44-13-5-40(6-14-44)61-72-53-25-21-48(35-57(53)76-61)50-23-27-55-59(37-50)78-63(74-55)42-9-17-46(18-10-42)67(85)71-52-29-32-82(39-52)68(86)47-19-11-43(12-20-47)64-75-56-28-24-51(38-60(56)79-64)49-22-26-54-58(36-49)77-62(73-54)41-7-15-45(16-8-41)66(84)70-31-34-81(3)4/h5-28,35-38,52,65,69,83H,29-34,39H2,1-4H3,(H,70,84)(H,71,85)(H,72,76)(H,73,77)(H,74,78)(H,75,79)/t52-,65?/m0/s1.
What are the key properties of N-[2-(dimethylamino)ethyl]-4-[6-[2-[4-[(3S)-3-[[4-[6-[2-[4-[[2-(dimethylamino)ethylamino]-hydroxymethyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]pyrrolidine-1-carbonyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide?
N-[2-(dimethylamino)ethyl]-4-[6-[2-[4-[(3S)-3-[[4-[6-[2-[4-[[2-(dimethylamino)ethylamino]-hydroxymethyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]pyrrolidine-1-carbonyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide has a molecular weight of 1141.35 g/mol, XLogP of 10.27, 18 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-4-[6-[2-[4-[(3S)-3-[[4-[6-[2-[4-[[2-(dimethylamino)ethylamino]-hydroxymethyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]pyrrolidine-1-carbonyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide is sourced from PubChem (CID 138649314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).