3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrimidin-2-yl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

C52H70F3N5O13 — CID 118246838

IUPAC3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrimidin-2-yl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESCCN(CC)c1ccc(NC(=O)c2cccc(CCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O)c2)c(-c2nccc(C(=O)NCc3cccc(C(F)(F)F)c3)n2)c1
InChIInChI=1S/C52H70F3N5O13/c1-3-60(4-2)44-13-14-46(45(38-44)49-56-17-15-47(58-49)51(64)57-39-41-9-6-12-43(37-41)52(53,54)55)59-50(63)42-11-5-8-40(36-42)10-7-18-65-20-22-67-24-26-69-28-30-71-32-34-73-35-33-72-31-29-70-27-25-68-23-21-66-19-16-48(61)62/h5-6,8-9,11-15,17,36-38H,3-4,7,10,16,18-35,39H2,1-2H3,(H,57,64)(H,59,63)(H,61,62)
InChIKeyPFIFAQKDOAKOOQ-UHFFFAOYSA-N
MW1030.15 g/mol
LogP6.75
Rot. Bonds40

About 3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrimidin-2-yl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrimidin-2-yl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 118246838) has the molecular formula C52H70F3N5O13 and a molecular weight of 1030.15 g/mol. Its IUPAC name is 3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrimidin-2-yl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrimidin-2-yl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
PubChem CID118246838
Molecular FormulaC52H70F3N5O13
Molecular Weight1030.15 g/mol
Exact Mass1029.49
IUPAC Name3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrimidin-2-yl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESCCN(CC)c1ccc(NC(=O)c2cccc(CCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O)c2)c(-c2nccc(C(=O)NCc3cccc(C(F)(F)F)c3)n2)c1
InChIInChI=1S/C52H70F3N5O13/c1-3-60(4-2)44-13-14-46(45(38-44)49-56-17-15-47(58-49)51(64)57-39-41-9-6-12-43(37-41)52(53,54)55)59-50(63)42-11-5-8-40(36-42)10-7-18-65-20-22-67-24-26-69-28-30-71-32-34-73-35-33-72-31-29-70-27-25-68-23-21-66-19-16-48(61)62/h5-6,8-9,11-15,17,36-38H,3-4,7,10,16,18-35,39H2,1-2H3,(H,57,64)(H,59,63)(H,61,62)
InChIKeyPFIFAQKDOAKOOQ-UHFFFAOYSA-N
XLogP6.75
TPSA207.59 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds40
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001030.15
LogP ≤ 56.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrimidin-2-yl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid with MolForge

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Related Compounds

3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]propanoic acid;2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[4-(3-methylphenyl)-4-oxobutoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
CID 161440060
3-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]anilino]methyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 123282099
3-[4-[2-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenyl]propanoic acid
CID 87061096
2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-(3-oxo-3-piperazin-1-ylpropoxy)ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
CID 66587703
1-N-[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(2-methoxyethyl)amino]ethyl]-3-N-methylbenzene-1,3-dicarboxamide
CID 87061130
2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
CID 87060930
2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[2-[[4-[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-oxopiperazine-1-carbonyl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
CID 86705996
2-[2-amino-5-(diethylamino)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide;tert-butyl 3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoate;tert-butyl 3-[2-[2-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoate;3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid
CID 162033201
3-[2-[2-[2-[3-[3-[[2-[4-[hydroxy-[[3-(trifluoromethyl)phenyl]methylamino]methyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 126560938
2-[5-(ethylamino)-2-[[3-[3-[2-[2-[2-[3-[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-oxopiperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
CID 87061081
1-N-[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-3-N-methylbenzene-1,3-dicarboxamide
CID 123772078
2-[5-chloro-2-[(3-ethylbenzoyl)amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
CID 126561129

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrimidin-2-yl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrimidin-2-yl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (CID 118246838) is 3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrimidin-2-yl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrimidin-2-yl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrimidin-2-yl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is CCN(CC)c1ccc(NC(=O)c2cccc(CCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O)c2)c(-c2nccc(C(=O)NCc3cccc(C(F)(F)F)c3)n2)c1.
What is the InChIKey of 3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrimidin-2-yl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The InChIKey is PFIFAQKDOAKOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H70F3N5O13/c1-3-60(4-2)44-13-14-46(45(38-44)49-56-17-15-47(58-49)51(64)57-39-41-9-6-12-43(37-41)52(53,54)55)59-50(63)42-11-5-8-40(36-42)10-7-18-65-20-22-67-24-26-69-28-30-71-32-34-73-35-33-72-31-29-70-27-25-68-23-21-66-19-16-48(61)62/h5-6,8-9,11-15,17,36-38H,3-4,7,10,16,18-35,39H2,1-2H3,(H,57,64)(H,59,63)(H,61,62).
What are the key properties of 3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrimidin-2-yl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrimidin-2-yl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 1030.15 g/mol, XLogP of 6.75, 40 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrimidin-2-yl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 118246838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).