3-[1-[[(2S)-1-[2-amino-5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]benzoyl]-4-methylidenepyrrolidin-2-yl]-ethoxymethyl]imidazol-4-yl]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]propanamide

C58H66N12O8 — CID 122551553

IUPAC3-[1-[[(2S)-1-[2-amino-5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]benzoyl]-4-methylidenepyrrolidin-2-yl]-ethoxymethyl]imidazol-4-yl]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]propanamide
SMILESC=C1C[C@@H](C(OCC)n2cnc(CCC(=O)NCCN3C(=O)C=CC3=O)c2)N(C(=O)c2cc(OC)c(OCCCCCOc3ccc(-c4nc5ccc(-c6nc7ccc(N8CCN(C)CC8)cc7[nH]6)cc5[nH]4)cc3)cc2N)C1
InChIInChI=1S/C58H66N12O8/c1-5-76-58(68-35-40(61-36-68)12-18-52(71)60-21-22-69-53(72)19-20-54(69)73)49-29-37(2)34-70(49)57(74)43-32-50(75-4)51(33-44(43)59)78-28-8-6-7-27-77-42-14-9-38(10-15-42)55-62-45-16-11-39(30-47(45)64-55)56-63-46-17-13-41(31-48(46)65-56)67-25-23-66(3)24-26-67/h9-11,13-17,19-20,30-33,35-36,49,58H,2,5-8,12,18,21-29,34,59H2,1,3-4H3,(H,60,71)(H,62,64)(H,63,65)/t49-,58?/m0/s1
InChIKeyVUDHHHHABYGHPJ-ZFAIDKOASA-N
MW1059.24 g/mol
LogP6.92
Rot. Bonds23

About 3-[1-[[(2S)-1-[2-amino-5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]benzoyl]-4-methylidenepyrrolidin-2-yl]-ethoxymethyl]imidazol-4-yl]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]propanamide

3-[1-[[(2S)-1-[2-amino-5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]benzoyl]-4-methylidenepyrrolidin-2-yl]-ethoxymethyl]imidazol-4-yl]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]propanamide (PubChem CID 122551553) has the molecular formula C58H66N12O8 and a molecular weight of 1059.24 g/mol. Its IUPAC name is 3-[1-[[(2S)-1-[2-amino-5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]benzoyl]-4-methylidenepyrrolidin-2-yl]-ethoxymethyl]imidazol-4-yl]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-[1-[[(2S)-1-[2-amino-5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]benzoyl]-4-methylidenepyrrolidin-2-yl]-ethoxymethyl]imidazol-4-yl]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]propanamide
PubChem CID122551553
Molecular FormulaC58H66N12O8
Molecular Weight1059.24 g/mol
Exact Mass1058.51
IUPAC Name3-[1-[[(2S)-1-[2-amino-5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]benzoyl]-4-methylidenepyrrolidin-2-yl]-ethoxymethyl]imidazol-4-yl]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]propanamide
SMILESC=C1C[C@@H](C(OCC)n2cnc(CCC(=O)NCCN3C(=O)C=CC3=O)c2)N(C(=O)c2cc(OC)c(OCCCCCOc3ccc(-c4nc5ccc(-c6nc7ccc(N8CCN(C)CC8)cc7[nH]6)cc5[nH]4)cc3)cc2N)C1
InChIInChI=1S/C58H66N12O8/c1-5-76-58(68-35-40(61-36-68)12-18-52(71)60-21-22-69-53(72)19-20-54(69)73)49-29-37(2)34-70(49)57(74)43-32-50(75-4)51(33-44(43)59)78-28-8-6-7-27-77-42-14-9-38(10-15-42)55-62-45-16-11-39(30-47(45)64-55)56-63-46-17-13-41(31-48(46)65-56)67-25-23-66(3)24-26-67/h9-11,13-17,19-20,30-33,35-36,49,58H,2,5-8,12,18,21-29,34,59H2,1,3-4H3,(H,60,71)(H,62,64)(H,63,65)/t49-,58?/m0/s1
InChIKeyVUDHHHHABYGHPJ-ZFAIDKOASA-N
XLogP6.92
TPSA231.39 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds23
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001059.24
LogP ≤ 56.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[(2S)-1-[2-amino-5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]benzoyl]-4-methylidenepyrrolidin-2-yl]-ethoxymethyl]imidazol-4-yl]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]propanamide?
The IUPAC name of 3-[1-[[(2S)-1-[2-amino-5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]benzoyl]-4-methylidenepyrrolidin-2-yl]-ethoxymethyl]imidazol-4-yl]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]propanamide (CID 122551553) is 3-[1-[[(2S)-1-[2-amino-5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]benzoyl]-4-methylidenepyrrolidin-2-yl]-ethoxymethyl]imidazol-4-yl]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]propanamide.
What is the SMILES notation for 3-[1-[[(2S)-1-[2-amino-5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]benzoyl]-4-methylidenepyrrolidin-2-yl]-ethoxymethyl]imidazol-4-yl]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]propanamide?
The canonical SMILES for 3-[1-[[(2S)-1-[2-amino-5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]benzoyl]-4-methylidenepyrrolidin-2-yl]-ethoxymethyl]imidazol-4-yl]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]propanamide is C=C1C[C@@H](C(OCC)n2cnc(CCC(=O)NCCN3C(=O)C=CC3=O)c2)N(C(=O)c2cc(OC)c(OCCCCCOc3ccc(-c4nc5ccc(-c6nc7ccc(N8CCN(C)CC8)cc7[nH]6)cc5[nH]4)cc3)cc2N)C1.
What is the InChIKey of 3-[1-[[(2S)-1-[2-amino-5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]benzoyl]-4-methylidenepyrrolidin-2-yl]-ethoxymethyl]imidazol-4-yl]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]propanamide?
The InChIKey is VUDHHHHABYGHPJ-ZFAIDKOASA-N. The full InChI is InChI=1S/C58H66N12O8/c1-5-76-58(68-35-40(61-36-68)12-18-52(71)60-21-22-69-53(72)19-20-54(69)73)49-29-37(2)34-70(49)57(74)43-32-50(75-4)51(33-44(43)59)78-28-8-6-7-27-77-42-14-9-38(10-15-42)55-62-45-16-11-39(30-47(45)64-55)56-63-46-17-13-41(31-48(46)65-56)67-25-23-66(3)24-26-67/h9-11,13-17,19-20,30-33,35-36,49,58H,2,5-8,12,18,21-29,34,59H2,1,3-4H3,(H,60,71)(H,62,64)(H,63,65)/t49-,58?/m0/s1.
What are the key properties of 3-[1-[[(2S)-1-[2-amino-5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]benzoyl]-4-methylidenepyrrolidin-2-yl]-ethoxymethyl]imidazol-4-yl]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]propanamide?
3-[1-[[(2S)-1-[2-amino-5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]benzoyl]-4-methylidenepyrrolidin-2-yl]-ethoxymethyl]imidazol-4-yl]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]propanamide has a molecular weight of 1059.24 g/mol, XLogP of 6.92, 23 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[(2S)-1-[2-amino-5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]benzoyl]-4-methylidenepyrrolidin-2-yl]-ethoxymethyl]imidazol-4-yl]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]propanamide is sourced from PubChem (CID 122551553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).