2-[[5-hydroxy-6-methyl-2-[[1-[4-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]phenyl]piperidin-4-yl]methyl]pyrimidine-4-carbonyl]amino]acetic acid

C31H38N6O6 — CID 71767881

IUPAC2-[[5-hydroxy-6-methyl-2-[[1-[4-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]phenyl]piperidin-4-yl]methyl]pyrimidine-4-carbonyl]amino]acetic acid
SMILESCc1nc(CC2CCN(c3ccc(-c4ccc(CNC(=O)OC(C)(C)C)nc4)cc3)CC2)nc(C(=O)NCC(=O)O)c1O
InChIInChI=1S/C31H38N6O6/c1-19-28(40)27(29(41)33-18-26(38)39)36-25(35-19)15-20-11-13-37(14-12-20)24-9-6-21(7-10-24)22-5-8-23(32-16-22)17-34-30(42)43-31(2,3)4/h5-10,16,20,40H,11-15,17-18H2,1-4H3,(H,33,41)(H,34,42)(H,38,39)
InChIKeySLNGEXLWBIOOOM-UHFFFAOYSA-N
MW590.68 g/mol
LogP3.85
Rot. Bonds9

About 2-[[5-hydroxy-6-methyl-2-[[1-[4-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]phenyl]piperidin-4-yl]methyl]pyrimidine-4-carbonyl]amino]acetic acid

2-[[5-hydroxy-6-methyl-2-[[1-[4-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]phenyl]piperidin-4-yl]methyl]pyrimidine-4-carbonyl]amino]acetic acid (PubChem CID 71767881) has the molecular formula C31H38N6O6 and a molecular weight of 590.68 g/mol. Its IUPAC name is 2-[[5-hydroxy-6-methyl-2-[[1-[4-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]phenyl]piperidin-4-yl]methyl]pyrimidine-4-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[5-hydroxy-6-methyl-2-[[1-[4-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]phenyl]piperidin-4-yl]methyl]pyrimidine-4-carbonyl]amino]acetic acid
PubChem CID71767881
Molecular FormulaC31H38N6O6
Molecular Weight590.68 g/mol
Exact Mass590.29
IUPAC Name2-[[5-hydroxy-6-methyl-2-[[1-[4-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]phenyl]piperidin-4-yl]methyl]pyrimidine-4-carbonyl]amino]acetic acid
SMILESCc1nc(CC2CCN(c3ccc(-c4ccc(CNC(=O)OC(C)(C)C)nc4)cc3)CC2)nc(C(=O)NCC(=O)O)c1O
InChIInChI=1S/C31H38N6O6/c1-19-28(40)27(29(41)33-18-26(38)39)36-25(35-19)15-20-11-13-37(14-12-20)24-9-6-21(7-10-24)22-5-8-23(32-16-22)17-34-30(42)43-31(2,3)4/h5-10,16,20,40H,11-15,17-18H2,1-4H3,(H,33,41)(H,34,42)(H,38,39)
InChIKeySLNGEXLWBIOOOM-UHFFFAOYSA-N
XLogP3.85
TPSA166.87 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.68
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[[5-hydroxy-6-methyl-2-[[1-[4-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]phenyl]piperidin-4-yl]methyl]pyrimidine-4-carbonyl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-hydroxy-6-methyl-2-[[1-[4-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]phenyl]piperidin-4-yl]methyl]pyrimidine-4-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[5-hydroxy-6-methyl-2-[[1-[4-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]phenyl]piperidin-4-yl]methyl]pyrimidine-4-carbonyl]amino]acetic acid (CID 71767881) is 2-[[5-hydroxy-6-methyl-2-[[1-[4-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]phenyl]piperidin-4-yl]methyl]pyrimidine-4-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[5-hydroxy-6-methyl-2-[[1-[4-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]phenyl]piperidin-4-yl]methyl]pyrimidine-4-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[5-hydroxy-6-methyl-2-[[1-[4-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]phenyl]piperidin-4-yl]methyl]pyrimidine-4-carbonyl]amino]acetic acid is Cc1nc(CC2CCN(c3ccc(-c4ccc(CNC(=O)OC(C)(C)C)nc4)cc3)CC2)nc(C(=O)NCC(=O)O)c1O.
What is the InChIKey of 2-[[5-hydroxy-6-methyl-2-[[1-[4-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]phenyl]piperidin-4-yl]methyl]pyrimidine-4-carbonyl]amino]acetic acid?
The InChIKey is SLNGEXLWBIOOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O6/c1-19-28(40)27(29(41)33-18-26(38)39)36-25(35-19)15-20-11-13-37(14-12-20)24-9-6-21(7-10-24)22-5-8-23(32-16-22)17-34-30(42)43-31(2,3)4/h5-10,16,20,40H,11-15,17-18H2,1-4H3,(H,33,41)(H,34,42)(H,38,39).
What are the key properties of 2-[[5-hydroxy-6-methyl-2-[[1-[4-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]phenyl]piperidin-4-yl]methyl]pyrimidine-4-carbonyl]amino]acetic acid?
2-[[5-hydroxy-6-methyl-2-[[1-[4-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]phenyl]piperidin-4-yl]methyl]pyrimidine-4-carbonyl]amino]acetic acid has a molecular weight of 590.68 g/mol, XLogP of 3.85, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-hydroxy-6-methyl-2-[[1-[4-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]phenyl]piperidin-4-yl]methyl]pyrimidine-4-carbonyl]amino]acetic acid is sourced from PubChem (CID 71767881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).