2-cyclohexyl-2-hydroxy-3-[3-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]piperidine-1-carbonyl]cyclohexyl]oxypropanoic acid

C33H56N2O7 — CID 140646715

IUPAC2-cyclohexyl-2-hydroxy-3-[3-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]piperidine-1-carbonyl]cyclohexyl]oxypropanoic acid
SMILESCC(C)(C)OC(=O)NCC1CCCC(C2CCN(C(=O)C3CCCC(OCC(O)(C(=O)O)C4CCCCC4)C3)CC2)C1
InChIInChI=1S/C33H56N2O7/c1-32(2,3)42-31(39)34-21-23-9-7-10-25(19-23)24-15-17-35(18-16-24)29(36)26-11-8-14-28(20-26)41-22-33(40,30(37)38)27-12-5-4-6-13-27/h23-28,40H,4-22H2,1-3H3,(H,34,39)(H,37,38)
InChIKeyJTQSWPVGHOZNTP-UHFFFAOYSA-N
MW592.82 g/mol
LogP5.53
Rot. Bonds9

About 2-cyclohexyl-2-hydroxy-3-[3-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]piperidine-1-carbonyl]cyclohexyl]oxypropanoic acid

2-cyclohexyl-2-hydroxy-3-[3-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]piperidine-1-carbonyl]cyclohexyl]oxypropanoic acid (PubChem CID 140646715) has the molecular formula C33H56N2O7 and a molecular weight of 592.82 g/mol. Its IUPAC name is 2-cyclohexyl-2-hydroxy-3-[3-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]piperidine-1-carbonyl]cyclohexyl]oxypropanoic acid.

Molecular Properties

Compound Name2-cyclohexyl-2-hydroxy-3-[3-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]piperidine-1-carbonyl]cyclohexyl]oxypropanoic acid
PubChem CID140646715
Molecular FormulaC33H56N2O7
Molecular Weight592.82 g/mol
Exact Mass592.41
IUPAC Name2-cyclohexyl-2-hydroxy-3-[3-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]piperidine-1-carbonyl]cyclohexyl]oxypropanoic acid
SMILESCC(C)(C)OC(=O)NCC1CCCC(C2CCN(C(=O)C3CCCC(OCC(O)(C(=O)O)C4CCCCC4)C3)CC2)C1
InChIInChI=1S/C33H56N2O7/c1-32(2,3)42-31(39)34-21-23-9-7-10-25(19-23)24-15-17-35(18-16-24)29(36)26-11-8-14-28(20-26)41-22-33(40,30(37)38)27-12-5-4-6-13-27/h23-28,40H,4-22H2,1-3H3,(H,34,39)(H,37,38)
InChIKeyJTQSWPVGHOZNTP-UHFFFAOYSA-N
XLogP5.53
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.82
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-2-hydroxy-3-[3-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]piperidine-1-carbonyl]cyclohexyl]oxypropanoic acid?
The IUPAC name of 2-cyclohexyl-2-hydroxy-3-[3-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]piperidine-1-carbonyl]cyclohexyl]oxypropanoic acid (CID 140646715) is 2-cyclohexyl-2-hydroxy-3-[3-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]piperidine-1-carbonyl]cyclohexyl]oxypropanoic acid.
What is the SMILES notation for 2-cyclohexyl-2-hydroxy-3-[3-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]piperidine-1-carbonyl]cyclohexyl]oxypropanoic acid?
The canonical SMILES for 2-cyclohexyl-2-hydroxy-3-[3-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]piperidine-1-carbonyl]cyclohexyl]oxypropanoic acid is CC(C)(C)OC(=O)NCC1CCCC(C2CCN(C(=O)C3CCCC(OCC(O)(C(=O)O)C4CCCCC4)C3)CC2)C1.
What is the InChIKey of 2-cyclohexyl-2-hydroxy-3-[3-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]piperidine-1-carbonyl]cyclohexyl]oxypropanoic acid?
The InChIKey is JTQSWPVGHOZNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H56N2O7/c1-32(2,3)42-31(39)34-21-23-9-7-10-25(19-23)24-15-17-35(18-16-24)29(36)26-11-8-14-28(20-26)41-22-33(40,30(37)38)27-12-5-4-6-13-27/h23-28,40H,4-22H2,1-3H3,(H,34,39)(H,37,38).
What are the key properties of 2-cyclohexyl-2-hydroxy-3-[3-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]piperidine-1-carbonyl]cyclohexyl]oxypropanoic acid?
2-cyclohexyl-2-hydroxy-3-[3-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]piperidine-1-carbonyl]cyclohexyl]oxypropanoic acid has a molecular weight of 592.82 g/mol, XLogP of 5.53, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-2-hydroxy-3-[3-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]piperidine-1-carbonyl]cyclohexyl]oxypropanoic acid is sourced from PubChem (CID 140646715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).