N-(2-amino-2-oxoethyl)-N-[3-[4-[[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]methyl]triazol-1-yl]propyl]-1-[(2S)-1-[2-[3-[4-[[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]methyl]triazol-1-yl]propylamino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

C90H95N25O8 — CID 156663983

IUPACN-(2-amino-2-oxoethyl)-N-[3-[4-[[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]methyl]triazol-1-yl]propyl]-1-[(2S)-1-[2-[3-[4-[[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]methyl]triazol-1-yl]propylamino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
SMILESCN(C)CCNC(=O)c1ccc(-c2nc3ccc(-c4ccc5nc(-c6ccc(C(=O)NCc7cn(CCCNCC(=O)N8CCC[C@H]8C(=O)N8CCCC8C(=O)N(CCCn8cc(CNC(=O)c9ccc(-c%10nc%11ccc(-c%12ccc%13nc(-c%14ccc(C(=O)NCCN(C)C)cc%14)[nH]c%13c%12)cc%11[nH]%10)cc9)nn8)CC(N)=O)nn7)cc6)[nH]c5c4)cc3[nH]2)cc1
InChIInChI=1S/C90H95N25O8/c1-109(2)43-36-93-85(118)59-19-11-55(12-20-59)81-97-69-31-27-63(45-73(69)101-81)65-29-33-71-75(47-65)103-83(99-71)57-15-23-61(24-16-57)87(120)95-49-67-52-112(107-105-67)39-7-35-92-51-80(117)114-41-5-10-78(114)90(123)115-42-6-9-77(115)89(122)111(54-79(91)116)38-8-40-113-53-68(106-108-113)50-96-88(121)62-25-17-58(18-26-62)84-100-72-34-30-66(48-76(72)104-84)64-28-32-70-74(46-64)102-82(98-70)56-13-21-60(22-14-56)86(119)94-37-44-110(3)4/h11-34,45-48,52-53,77-78,92H,5-10,35-44,49-51,54H2,1-4H3,(H2,91,116)(H,93,118)(H,94,119)(H,95,120)(H,96,121)(H,97,101)(H,98,102)(H,99,103)(H,100,104)/t77?,78-/m0/s1
InChIKeyIRIIYCDPGJKBMK-QOFKYWROSA-N
MW1654.92 g/mol
LogP8.19
Rot. Bonds34

About N-(2-amino-2-oxoethyl)-N-[3-[4-[[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]methyl]triazol-1-yl]propyl]-1-[(2S)-1-[2-[3-[4-[[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]methyl]triazol-1-yl]propylamino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

N-(2-amino-2-oxoethyl)-N-[3-[4-[[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]methyl]triazol-1-yl]propyl]-1-[(2S)-1-[2-[3-[4-[[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]methyl]triazol-1-yl]propylamino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 156663983) has the molecular formula C90H95N25O8 and a molecular weight of 1654.92 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-N-[3-[4-[[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]methyl]triazol-1-yl]propyl]-1-[(2S)-1-[2-[3-[4-[[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]methyl]triazol-1-yl]propylamino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-N-[3-[4-[[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]methyl]triazol-1-yl]propyl]-1-[(2S)-1-[2-[3-[4-[[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]methyl]triazol-1-yl]propylamino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
PubChem CID156663983
Molecular FormulaC90H95N25O8
Molecular Weight1654.92 g/mol
Exact Mass1653.78
IUPAC NameN-(2-amino-2-oxoethyl)-N-[3-[4-[[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]methyl]triazol-1-yl]propyl]-1-[(2S)-1-[2-[3-[4-[[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]methyl]triazol-1-yl]propylamino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
SMILESCN(C)CCNC(=O)c1ccc(-c2nc3ccc(-c4ccc5nc(-c6ccc(C(=O)NCc7cn(CCCNCC(=O)N8CCC[C@H]8C(=O)N8CCCC8C(=O)N(CCCn8cc(CNC(=O)c9ccc(-c%10nc%11ccc(-c%12ccc%13nc(-c%14ccc(C(=O)NCCN(C)C)cc%14)[nH]c%13c%12)cc%11[nH]%10)cc9)nn8)CC(N)=O)nn7)cc6)[nH]c5c4)cc3[nH]2)cc1
InChIInChI=1S/C90H95N25O8/c1-109(2)43-36-93-85(118)59-19-11-55(12-20-59)81-97-69-31-27-63(45-73(69)101-81)65-29-33-71-75(47-65)103-83(99-71)57-15-23-61(24-16-57)87(120)95-49-67-52-112(107-105-67)39-7-35-92-51-80(117)114-41-5-10-78(114)90(123)115-42-6-9-77(115)89(122)111(54-79(91)116)38-8-40-113-53-68(106-108-113)50-96-88(121)62-25-17-58(18-26-62)84-100-72-34-30-66(48-76(72)104-84)64-28-32-70-74(46-64)102-82(98-70)56-13-21-60(22-14-56)86(119)94-37-44-110(3)4/h11-34,45-48,52-53,77-78,92H,5-10,35-44,49-51,54H2,1-4H3,(H2,91,116)(H,93,118)(H,94,119)(H,95,120)(H,96,121)(H,97,101)(H,98,102)(H,99,103)(H,100,104)/t77?,78-/m0/s1
InChIKeyIRIIYCDPGJKBMK-QOFKYWROSA-N
XLogP8.19
TPSA415.07 Ų
H-Bond Donors10
H-Bond Acceptors21
Rotatable Bonds34
Heavy Atoms123
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001654.92
LogP ≤ 58.19
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze N-(2-amino-2-oxoethyl)-N-[3-[4-[[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]methyl]triazol-1-yl]propyl]-1-[(2S)-1-[2-[3-[4-[[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]methyl]triazol-1-yl]propylamino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-N-[3-[4-[[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]methyl]triazol-1-yl]propyl]-1-[(2S)-1-[2-[3-[4-[[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]methyl]triazol-1-yl]propylamino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-N-[3-[4-[[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]methyl]triazol-1-yl]propyl]-1-[(2S)-1-[2-[3-[4-[[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]methyl]triazol-1-yl]propylamino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (CID 156663983) is N-(2-amino-2-oxoethyl)-N-[3-[4-[[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]methyl]triazol-1-yl]propyl]-1-[(2S)-1-[2-[3-[4-[[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]methyl]triazol-1-yl]propylamino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-N-[3-[4-[[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]methyl]triazol-1-yl]propyl]-1-[(2S)-1-[2-[3-[4-[[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]methyl]triazol-1-yl]propylamino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-N-[3-[4-[[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]methyl]triazol-1-yl]propyl]-1-[(2S)-1-[2-[3-[4-[[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]methyl]triazol-1-yl]propylamino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is CN(C)CCNC(=O)c1ccc(-c2nc3ccc(-c4ccc5nc(-c6ccc(C(=O)NCc7cn(CCCNCC(=O)N8CCC[C@H]8C(=O)N8CCCC8C(=O)N(CCCn8cc(CNC(=O)c9ccc(-c%10nc%11ccc(-c%12ccc%13nc(-c%14ccc(C(=O)NCCN(C)C)cc%14)[nH]c%13c%12)cc%11[nH]%10)cc9)nn8)CC(N)=O)nn7)cc6)[nH]c5c4)cc3[nH]2)cc1.
What is the InChIKey of N-(2-amino-2-oxoethyl)-N-[3-[4-[[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]methyl]triazol-1-yl]propyl]-1-[(2S)-1-[2-[3-[4-[[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]methyl]triazol-1-yl]propylamino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is IRIIYCDPGJKBMK-QOFKYWROSA-N. The full InChI is InChI=1S/C90H95N25O8/c1-109(2)43-36-93-85(118)59-19-11-55(12-20-59)81-97-69-31-27-63(45-73(69)101-81)65-29-33-71-75(47-65)103-83(99-71)57-15-23-61(24-16-57)87(120)95-49-67-52-112(107-105-67)39-7-35-92-51-80(117)114-41-5-10-78(114)90(123)115-42-6-9-77(115)89(122)111(54-79(91)116)38-8-40-113-53-68(106-108-113)50-96-88(121)62-25-17-58(18-26-62)84-100-72-34-30-66(48-76(72)104-84)64-28-32-70-74(46-64)102-82(98-70)56-13-21-60(22-14-56)86(119)94-37-44-110(3)4/h11-34,45-48,52-53,77-78,92H,5-10,35-44,49-51,54H2,1-4H3,(H2,91,116)(H,93,118)(H,94,119)(H,95,120)(H,96,121)(H,97,101)(H,98,102)(H,99,103)(H,100,104)/t77?,78-/m0/s1.
What are the key properties of N-(2-amino-2-oxoethyl)-N-[3-[4-[[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]methyl]triazol-1-yl]propyl]-1-[(2S)-1-[2-[3-[4-[[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]methyl]triazol-1-yl]propylamino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
N-(2-amino-2-oxoethyl)-N-[3-[4-[[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]methyl]triazol-1-yl]propyl]-1-[(2S)-1-[2-[3-[4-[[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]methyl]triazol-1-yl]propylamino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 1654.92 g/mol, XLogP of 8.19, 34 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-N-[3-[4-[[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]methyl]triazol-1-yl]propyl]-1-[(2S)-1-[2-[3-[4-[[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]methyl]triazol-1-yl]propylamino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 156663983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).