2-[[4-[4-[4-[2-[2-[[12-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-12-oxododecanoyl]amino]ethylamino]ethoxy]phenyl]piperidin-1-yl]sulfonylbenzoyl]amino]acetic acid

C56H69FN8O10S — CID 164569814

IUPAC2-[[4-[4-[4-[2-[2-[[12-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-12-oxododecanoyl]amino]ethylamino]ethoxy]phenyl]piperidin-1-yl]sulfonylbenzoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ccc(S(=O)(=O)N2CCC(c3ccc(OCCNCCNC(=O)CCCCCCCCCCC(=O)N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)cc3)CC2)cc1
InChIInChI=1S/C56H69FN8O10S/c57-49-24-15-40(38-50-46-11-9-10-12-47(46)55(71)62-61-50)37-48(49)56(72)64-34-32-63(33-35-64)52(67)14-8-6-4-2-1-3-5-7-13-51(66)59-28-27-58-29-36-75-44-20-16-41(17-21-44)42-25-30-65(31-26-42)76(73,74)45-22-18-43(19-23-45)54(70)60-39-53(68)69/h9-12,15-24,37,42,58H,1-8,13-14,25-36,38-39H2,(H,59,66)(H,60,70)(H,62,71)(H,68,69)
InChIKeyOVAKYDRRKASQFF-UHFFFAOYSA-N
MW1065.28 g/mol
LogP6.01
Rot. Bonds27

About 2-[[4-[4-[4-[2-[2-[[12-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-12-oxododecanoyl]amino]ethylamino]ethoxy]phenyl]piperidin-1-yl]sulfonylbenzoyl]amino]acetic acid

2-[[4-[4-[4-[2-[2-[[12-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-12-oxododecanoyl]amino]ethylamino]ethoxy]phenyl]piperidin-1-yl]sulfonylbenzoyl]amino]acetic acid (PubChem CID 164569814) has the molecular formula C56H69FN8O10S and a molecular weight of 1065.28 g/mol. Its IUPAC name is 2-[[4-[4-[4-[2-[2-[[12-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-12-oxododecanoyl]amino]ethylamino]ethoxy]phenyl]piperidin-1-yl]sulfonylbenzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[4-[4-[2-[2-[[12-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-12-oxododecanoyl]amino]ethylamino]ethoxy]phenyl]piperidin-1-yl]sulfonylbenzoyl]amino]acetic acid
PubChem CID164569814
Molecular FormulaC56H69FN8O10S
Molecular Weight1065.28 g/mol
Exact Mass1064.48
IUPAC Name2-[[4-[4-[4-[2-[2-[[12-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-12-oxododecanoyl]amino]ethylamino]ethoxy]phenyl]piperidin-1-yl]sulfonylbenzoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ccc(S(=O)(=O)N2CCC(c3ccc(OCCNCCNC(=O)CCCCCCCCCCC(=O)N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)cc3)CC2)cc1
InChIInChI=1S/C56H69FN8O10S/c57-49-24-15-40(38-50-46-11-9-10-12-47(46)55(71)62-61-50)37-48(49)56(72)64-34-32-63(33-35-64)52(67)14-8-6-4-2-1-3-5-7-13-51(66)59-28-27-58-29-36-75-44-20-16-41(17-21-44)42-25-30-65(31-26-42)76(73,74)45-22-18-43(19-23-45)54(70)60-39-53(68)69/h9-12,15-24,37,42,58H,1-8,13-14,25-36,38-39H2,(H,59,66)(H,60,70)(H,62,71)(H,68,69)
InChIKeyOVAKYDRRKASQFF-UHFFFAOYSA-N
XLogP6.01
TPSA240.51 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds27
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001065.28
LogP ≤ 56.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[[4-[4-[4-[2-[2-[[12-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-12-oxododecanoyl]amino]ethylamino]ethoxy]phenyl]piperidin-1-yl]sulfonylbenzoyl]amino]acetic acid with MolForge

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Related Compounds

N-(2-acetamidoethyl)-5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-5-oxopentanamide
CID 129147553
(1R,2R,4R)-N-[2-[[5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-5-oxopentanoyl]amino]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 129147551
CID 176580894
CID 176580894
4-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 11726399
tert-butyl N-[7-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]heptyl]carbamate
CID 176578546
4-[[3-(4-cyclobutylsulfonylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 167984981
4-[[4-fluoro-3-[4-(3-methoxypropyl)piperidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 70255977
6-amino-N-[5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pentyl]pyridine-3-carboxamide
CID 162515622
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-6-oxohexyl]amino]phenyl]sulfonyl-2-hydroxy-2-methylpropanamide
CID 153365235
3-acetamido-5-(1-ethylpiperidin-3-yl)-N-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]pyridine-2-carboxamide
CID 176578692
tert-butyl N-[2-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxyethyl]carbamate
CID 176579855
1-cyclopropyl-2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-1,4-diazepan-1-yl]ethane-1,2-dione
CID 57344118

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[4-[2-[2-[[12-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-12-oxododecanoyl]amino]ethylamino]ethoxy]phenyl]piperidin-1-yl]sulfonylbenzoyl]amino]acetic acid?
The IUPAC name of 2-[[4-[4-[4-[2-[2-[[12-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-12-oxododecanoyl]amino]ethylamino]ethoxy]phenyl]piperidin-1-yl]sulfonylbenzoyl]amino]acetic acid (CID 164569814) is 2-[[4-[4-[4-[2-[2-[[12-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-12-oxododecanoyl]amino]ethylamino]ethoxy]phenyl]piperidin-1-yl]sulfonylbenzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[4-[4-[2-[2-[[12-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-12-oxododecanoyl]amino]ethylamino]ethoxy]phenyl]piperidin-1-yl]sulfonylbenzoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[4-[4-[2-[2-[[12-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-12-oxododecanoyl]amino]ethylamino]ethoxy]phenyl]piperidin-1-yl]sulfonylbenzoyl]amino]acetic acid is O=C(O)CNC(=O)c1ccc(S(=O)(=O)N2CCC(c3ccc(OCCNCCNC(=O)CCCCCCCCCCC(=O)N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)cc3)CC2)cc1.
What is the InChIKey of 2-[[4-[4-[4-[2-[2-[[12-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-12-oxododecanoyl]amino]ethylamino]ethoxy]phenyl]piperidin-1-yl]sulfonylbenzoyl]amino]acetic acid?
The InChIKey is OVAKYDRRKASQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H69FN8O10S/c57-49-24-15-40(38-50-46-11-9-10-12-47(46)55(71)62-61-50)37-48(49)56(72)64-34-32-63(33-35-64)52(67)14-8-6-4-2-1-3-5-7-13-51(66)59-28-27-58-29-36-75-44-20-16-41(17-21-44)42-25-30-65(31-26-42)76(73,74)45-22-18-43(19-23-45)54(70)60-39-53(68)69/h9-12,15-24,37,42,58H,1-8,13-14,25-36,38-39H2,(H,59,66)(H,60,70)(H,62,71)(H,68,69).
What are the key properties of 2-[[4-[4-[4-[2-[2-[[12-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-12-oxododecanoyl]amino]ethylamino]ethoxy]phenyl]piperidin-1-yl]sulfonylbenzoyl]amino]acetic acid?
2-[[4-[4-[4-[2-[2-[[12-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-12-oxododecanoyl]amino]ethylamino]ethoxy]phenyl]piperidin-1-yl]sulfonylbenzoyl]amino]acetic acid has a molecular weight of 1065.28 g/mol, XLogP of 6.01, 27 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[4-[2-[2-[[12-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-12-oxododecanoyl]amino]ethylamino]ethoxy]phenyl]piperidin-1-yl]sulfonylbenzoyl]amino]acetic acid is sourced from PubChem (CID 164569814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).