4-[[4-[2-[[2-[(4-carboxyphenyl)-(pyrimidin-2-ylamino)methyl]phenoxy]methoxycarbonyloxy]propyl]-2-(dimethylcarbamoyloxy)phenyl]-(pyrimidin-2-ylamino)methyl]benzoic acid

C44H41N7O10 — CID 176554012

IUPAC4-[[4-[2-[[2-[(4-carboxyphenyl)-(pyrimidin-2-ylamino)methyl]phenoxy]methoxycarbonyloxy]propyl]-2-(dimethylcarbamoyloxy)phenyl]-(pyrimidin-2-ylamino)methyl]benzoic acid
SMILESCC(Cc1ccc(C(Nc2ncccn2)c2ccc(C(=O)O)cc2)c(OC(=O)N(C)C)c1)OC(=O)OCOc1ccccc1C(Nc1ncccn1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C44H41N7O10/c1-27(60-44(57)59-26-58-35-9-5-4-8-33(35)37(49-41-45-20-6-21-46-41)29-11-15-31(16-12-29)39(52)53)24-28-10-19-34(36(25-28)61-43(56)51(2)3)38(50-42-47-22-7-23-48-42)30-13-17-32(18-14-30)40(54)55/h4-23,25,27,37-38H,24,26H2,1-3H3,(H,52,53)(H,54,55)(H,45,46,49)(H,47,48,50)
InChIKeyMEQPSSXIPAAWPO-UHFFFAOYSA-N
MW827.85 g/mol
LogP7.25
Rot. Bonds17

About 4-[[4-[2-[[2-[(4-carboxyphenyl)-(pyrimidin-2-ylamino)methyl]phenoxy]methoxycarbonyloxy]propyl]-2-(dimethylcarbamoyloxy)phenyl]-(pyrimidin-2-ylamino)methyl]benzoic acid

4-[[4-[2-[[2-[(4-carboxyphenyl)-(pyrimidin-2-ylamino)methyl]phenoxy]methoxycarbonyloxy]propyl]-2-(dimethylcarbamoyloxy)phenyl]-(pyrimidin-2-ylamino)methyl]benzoic acid (PubChem CID 176554012) has the molecular formula C44H41N7O10 and a molecular weight of 827.85 g/mol. Its IUPAC name is 4-[[4-[2-[[2-[(4-carboxyphenyl)-(pyrimidin-2-ylamino)methyl]phenoxy]methoxycarbonyloxy]propyl]-2-(dimethylcarbamoyloxy)phenyl]-(pyrimidin-2-ylamino)methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[2-[[2-[(4-carboxyphenyl)-(pyrimidin-2-ylamino)methyl]phenoxy]methoxycarbonyloxy]propyl]-2-(dimethylcarbamoyloxy)phenyl]-(pyrimidin-2-ylamino)methyl]benzoic acid
PubChem CID176554012
Molecular FormulaC44H41N7O10
Molecular Weight827.85 g/mol
Exact Mass827.29
IUPAC Name4-[[4-[2-[[2-[(4-carboxyphenyl)-(pyrimidin-2-ylamino)methyl]phenoxy]methoxycarbonyloxy]propyl]-2-(dimethylcarbamoyloxy)phenyl]-(pyrimidin-2-ylamino)methyl]benzoic acid
SMILESCC(Cc1ccc(C(Nc2ncccn2)c2ccc(C(=O)O)cc2)c(OC(=O)N(C)C)c1)OC(=O)OCOc1ccccc1C(Nc1ncccn1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C44H41N7O10/c1-27(60-44(57)59-26-58-35-9-5-4-8-33(35)37(49-41-45-20-6-21-46-41)29-11-15-31(16-12-29)39(52)53)24-28-10-19-34(36(25-28)61-43(56)51(2)3)38(50-42-47-22-7-23-48-42)30-13-17-32(18-14-30)40(54)55/h4-23,25,27,37-38H,24,26H2,1-3H3,(H,52,53)(H,54,55)(H,45,46,49)(H,47,48,50)
InChIKeyMEQPSSXIPAAWPO-UHFFFAOYSA-N
XLogP7.25
TPSA224.52 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500827.85
LogP ≤ 57.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-[[4-[2-[[2-[(4-carboxyphenyl)-(pyrimidin-2-ylamino)methyl]phenoxy]methoxycarbonyloxy]propyl]-2-(dimethylcarbamoyloxy)phenyl]-(pyrimidin-2-ylamino)methyl]benzoic acid with MolForge

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Related Compounds

ethyl 4-[[2-(propan-2-yloxycarbonyloxymethoxy)phenyl]-(pyrimidin-2-ylamino)methyl]benzoate
CID 174319674
[2-[(3-cyanophenyl)-(pyrimidin-2-ylamino)methyl]phenyl] N,N-dimethylcarbamate
CID 176554040
[2-[(3-azido-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]phenoxy]methyl propan-2-yl carbonate
CID 174320290
[2-[(3-amino-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]-4-chlorophenyl] N,N-dimethylcarbamate;[2-[(3-amino-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]phenyl] N,N-dimethylcarbamate
CID 176553985
4-[1H-indol-3-yl-(pyrimidin-2-ylamino)methyl]benzoic acid
CID 110453289
[4-chloro-2-[(4,5-dichloro-3-pyridinyl)-(pyrimidin-2-ylamino)methyl]phenyl] N,N-dimethylcarbamate
CID 176553942
4-(dimethylcarbamoyloxymethyl)benzoic acid
CID 175337279
4-(pyridin-2-yloxymethyl)benzoic acid
CID 21105508
4-[methylamino(pyridin-2-yl)methyl]benzoic acid
CID 116953941
4-[3-[1-(2-chlorophenyl)ethyl-methylamino]-3-oxopropyl]benzoic acid
CID 119180616
4-(methoxymethoxy)-3-propan-2-ylbenzoic acid
CID 164892352
3-[2-[1-(2-ethoxyphenyl)ethylamino]ethyl]-1,1-dimethylurea
CID 83116569

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[[2-[(4-carboxyphenyl)-(pyrimidin-2-ylamino)methyl]phenoxy]methoxycarbonyloxy]propyl]-2-(dimethylcarbamoyloxy)phenyl]-(pyrimidin-2-ylamino)methyl]benzoic acid?
The IUPAC name of 4-[[4-[2-[[2-[(4-carboxyphenyl)-(pyrimidin-2-ylamino)methyl]phenoxy]methoxycarbonyloxy]propyl]-2-(dimethylcarbamoyloxy)phenyl]-(pyrimidin-2-ylamino)methyl]benzoic acid (CID 176554012) is 4-[[4-[2-[[2-[(4-carboxyphenyl)-(pyrimidin-2-ylamino)methyl]phenoxy]methoxycarbonyloxy]propyl]-2-(dimethylcarbamoyloxy)phenyl]-(pyrimidin-2-ylamino)methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[2-[[2-[(4-carboxyphenyl)-(pyrimidin-2-ylamino)methyl]phenoxy]methoxycarbonyloxy]propyl]-2-(dimethylcarbamoyloxy)phenyl]-(pyrimidin-2-ylamino)methyl]benzoic acid?
The canonical SMILES for 4-[[4-[2-[[2-[(4-carboxyphenyl)-(pyrimidin-2-ylamino)methyl]phenoxy]methoxycarbonyloxy]propyl]-2-(dimethylcarbamoyloxy)phenyl]-(pyrimidin-2-ylamino)methyl]benzoic acid is CC(Cc1ccc(C(Nc2ncccn2)c2ccc(C(=O)O)cc2)c(OC(=O)N(C)C)c1)OC(=O)OCOc1ccccc1C(Nc1ncccn1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[4-[2-[[2-[(4-carboxyphenyl)-(pyrimidin-2-ylamino)methyl]phenoxy]methoxycarbonyloxy]propyl]-2-(dimethylcarbamoyloxy)phenyl]-(pyrimidin-2-ylamino)methyl]benzoic acid?
The InChIKey is MEQPSSXIPAAWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H41N7O10/c1-27(60-44(57)59-26-58-35-9-5-4-8-33(35)37(49-41-45-20-6-21-46-41)29-11-15-31(16-12-29)39(52)53)24-28-10-19-34(36(25-28)61-43(56)51(2)3)38(50-42-47-22-7-23-48-42)30-13-17-32(18-14-30)40(54)55/h4-23,25,27,37-38H,24,26H2,1-3H3,(H,52,53)(H,54,55)(H,45,46,49)(H,47,48,50).
What are the key properties of 4-[[4-[2-[[2-[(4-carboxyphenyl)-(pyrimidin-2-ylamino)methyl]phenoxy]methoxycarbonyloxy]propyl]-2-(dimethylcarbamoyloxy)phenyl]-(pyrimidin-2-ylamino)methyl]benzoic acid?
4-[[4-[2-[[2-[(4-carboxyphenyl)-(pyrimidin-2-ylamino)methyl]phenoxy]methoxycarbonyloxy]propyl]-2-(dimethylcarbamoyloxy)phenyl]-(pyrimidin-2-ylamino)methyl]benzoic acid has a molecular weight of 827.85 g/mol, XLogP of 7.25, 17 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-[[2-[(4-carboxyphenyl)-(pyrimidin-2-ylamino)methyl]phenoxy]methoxycarbonyloxy]propyl]-2-(dimethylcarbamoyloxy)phenyl]-(pyrimidin-2-ylamino)methyl]benzoic acid is sourced from PubChem (CID 176554012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).