2-[[5-hydroxy-2-[[1-[4-[4-(2-hydroxy-3-methoxypropyl)phenyl]phenyl]piperidin-4-yl]methyl]-6-methylpyrimidine-4-carbonyl]amino]acetic acid

C30H36N4O6 — CID 52932507

IUPAC2-[[5-hydroxy-2-[[1-[4-[4-(2-hydroxy-3-methoxypropyl)phenyl]phenyl]piperidin-4-yl]methyl]-6-methylpyrimidine-4-carbonyl]amino]acetic acid
SMILESCOCC(O)Cc1ccc(-c2ccc(N3CCC(Cc4nc(C)c(O)c(C(=O)NCC(=O)O)n4)CC3)cc2)cc1
InChIInChI=1S/C30H36N4O6/c1-19-29(38)28(30(39)31-17-27(36)37)33-26(32-19)16-21-11-13-34(14-12-21)24-9-7-23(8-10-24)22-5-3-20(4-6-22)15-25(35)18-40-2/h3-10,21,25,35,38H,11-18H2,1-2H3,(H,31,39)(H,36,37)
InChIKeyZLBLAFJBTRWZGK-UHFFFAOYSA-N
MW548.64 g/mol
LogP2.98
Rot. Bonds11

About 2-[[5-hydroxy-2-[[1-[4-[4-(2-hydroxy-3-methoxypropyl)phenyl]phenyl]piperidin-4-yl]methyl]-6-methylpyrimidine-4-carbonyl]amino]acetic acid

2-[[5-hydroxy-2-[[1-[4-[4-(2-hydroxy-3-methoxypropyl)phenyl]phenyl]piperidin-4-yl]methyl]-6-methylpyrimidine-4-carbonyl]amino]acetic acid (PubChem CID 52932507) has the molecular formula C30H36N4O6 and a molecular weight of 548.64 g/mol. Its IUPAC name is 2-[[5-hydroxy-2-[[1-[4-[4-(2-hydroxy-3-methoxypropyl)phenyl]phenyl]piperidin-4-yl]methyl]-6-methylpyrimidine-4-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[5-hydroxy-2-[[1-[4-[4-(2-hydroxy-3-methoxypropyl)phenyl]phenyl]piperidin-4-yl]methyl]-6-methylpyrimidine-4-carbonyl]amino]acetic acid
PubChem CID52932507
Molecular FormulaC30H36N4O6
Molecular Weight548.64 g/mol
Exact Mass548.26
IUPAC Name2-[[5-hydroxy-2-[[1-[4-[4-(2-hydroxy-3-methoxypropyl)phenyl]phenyl]piperidin-4-yl]methyl]-6-methylpyrimidine-4-carbonyl]amino]acetic acid
SMILESCOCC(O)Cc1ccc(-c2ccc(N3CCC(Cc4nc(C)c(O)c(C(=O)NCC(=O)O)n4)CC3)cc2)cc1
InChIInChI=1S/C30H36N4O6/c1-19-29(38)28(30(39)31-17-27(36)37)33-26(32-19)16-21-11-13-34(14-12-21)24-9-7-23(8-10-24)22-5-3-20(4-6-22)15-25(35)18-40-2/h3-10,21,25,35,38H,11-18H2,1-2H3,(H,31,39)(H,36,37)
InChIKeyZLBLAFJBTRWZGK-UHFFFAOYSA-N
XLogP2.98
TPSA145.11 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.64
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-hydroxy-2-[[1-[4-[4-(2-hydroxy-3-methoxypropyl)phenyl]phenyl]piperidin-4-yl]methyl]-6-methylpyrimidine-4-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[5-hydroxy-2-[[1-[4-[4-(2-hydroxy-3-methoxypropyl)phenyl]phenyl]piperidin-4-yl]methyl]-6-methylpyrimidine-4-carbonyl]amino]acetic acid (CID 52932507) is 2-[[5-hydroxy-2-[[1-[4-[4-(2-hydroxy-3-methoxypropyl)phenyl]phenyl]piperidin-4-yl]methyl]-6-methylpyrimidine-4-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[5-hydroxy-2-[[1-[4-[4-(2-hydroxy-3-methoxypropyl)phenyl]phenyl]piperidin-4-yl]methyl]-6-methylpyrimidine-4-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[5-hydroxy-2-[[1-[4-[4-(2-hydroxy-3-methoxypropyl)phenyl]phenyl]piperidin-4-yl]methyl]-6-methylpyrimidine-4-carbonyl]amino]acetic acid is COCC(O)Cc1ccc(-c2ccc(N3CCC(Cc4nc(C)c(O)c(C(=O)NCC(=O)O)n4)CC3)cc2)cc1.
What is the InChIKey of 2-[[5-hydroxy-2-[[1-[4-[4-(2-hydroxy-3-methoxypropyl)phenyl]phenyl]piperidin-4-yl]methyl]-6-methylpyrimidine-4-carbonyl]amino]acetic acid?
The InChIKey is ZLBLAFJBTRWZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O6/c1-19-29(38)28(30(39)31-17-27(36)37)33-26(32-19)16-21-11-13-34(14-12-21)24-9-7-23(8-10-24)22-5-3-20(4-6-22)15-25(35)18-40-2/h3-10,21,25,35,38H,11-18H2,1-2H3,(H,31,39)(H,36,37).
What are the key properties of 2-[[5-hydroxy-2-[[1-[4-[4-(2-hydroxy-3-methoxypropyl)phenyl]phenyl]piperidin-4-yl]methyl]-6-methylpyrimidine-4-carbonyl]amino]acetic acid?
2-[[5-hydroxy-2-[[1-[4-[4-(2-hydroxy-3-methoxypropyl)phenyl]phenyl]piperidin-4-yl]methyl]-6-methylpyrimidine-4-carbonyl]amino]acetic acid has a molecular weight of 548.64 g/mol, XLogP of 2.98, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-hydroxy-2-[[1-[4-[4-(2-hydroxy-3-methoxypropyl)phenyl]phenyl]piperidin-4-yl]methyl]-6-methylpyrimidine-4-carbonyl]amino]acetic acid is sourced from PubChem (CID 52932507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).