ethanol;[4-(hydroxycarbamoyl)phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methyl-2-pyridinyl)propanoate;4-(hydroxymethyl)benzoic acid;4-(hydroxymethyl)-N-(oxan-2-yloxy)benzamide;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methyl-2-pyridinyl)propanoic acid;O-(oxan-2-yl)hydroxylamine;[4-(oxan-2-yloxycarbamoyl)phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methyl-2-pyridinyl)propanoate

C91H124N10O27 — CID 157183065

IUPACethanol;[4-(hydroxycarbamoyl)phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methyl-2-pyridinyl)propanoate;4-(hydroxymethyl)benzoic acid;4-(hydroxymethyl)-N-(oxan-2-yloxy)benzamide;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methyl-2-pyridinyl)propanoic acid;O-(oxan-2-yl)hydroxylamine;[4-(oxan-2-yloxycarbamoyl)phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methyl-2-pyridinyl)propanoate
SMILESCCO.Cc1ccc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)O)nc1.Cc1ccc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)OCc2ccc(C(=O)NO)cc2)nc1.Cc1ccc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)OCc2ccc(C(=O)NOC3CCCCO3)cc2)nc1.NOC1CCCCO1.O=C(NOC1CCCCO1)c1ccc(CO)cc1.O=C(O)c1ccc(CO)cc1
InChIInChI=1S/C27H35N3O7.C22H27N3O6.C14H20N2O4.C13H17NO4.C8H8O3.C5H11NO2.C2H6O/c1-18-8-13-21(28-16-18)15-22(29-26(33)36-27(2,3)4)25(32)35-17-19-9-11-20(12-10-19)24(31)30-37-23-7-5-6-14-34-23;1-14-5-10-17(23-12-14)11-18(24-21(28)31-22(2,3)4)20(27)30-13-15-6-8-16(9-7-15)19(26)25-29;1-9-5-6-10(15-8-9)7-11(12(17)18)16-13(19)20-14(2,3)4;15-9-10-4-6-11(7-5-10)13(16)14-18-12-3-1-2-8-17-12;9-5-6-1-3-7(4-2-6)8(10)11;6-8-5-3-1-2-4-7-5;1-2-3/h8-13,16,22-23H,5-7,14-15,17H2,1-4H3,(H,29,33)(H,30,31);5-10,12,18,29H,11,13H2,1-4H3,(H,24,28)(H,25,26);5-6,8,11H,7H2,1-4H3,(H,16,19)(H,17,18);4-7,12,15H,1-3,8-9H2,(H,14,16);1-4,9H,5H2,(H,10,11);5H,1-4,6H2;3H,2H2,1H3/t22-,23?;18-;11-;;;;/m111..../s1
InChIKeyAOUBSBHUAZGOPQ-WWXZHFEDSA-N
MW1790.04 g/mol
LogP11.00
Rot. Bonds27

About ethanol;[4-(hydroxycarbamoyl)phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methyl-2-pyridinyl)propanoate;4-(hydroxymethyl)benzoic acid;4-(hydroxymethyl)-N-(oxan-2-yloxy)benzamide;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methyl-2-pyridinyl)propanoic acid;O-(oxan-2-yl)hydroxylamine;[4-(oxan-2-yloxycarbamoyl)phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methyl-2-pyridinyl)propanoate

ethanol;[4-(hydroxycarbamoyl)phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methyl-2-pyridinyl)propanoate;4-(hydroxymethyl)benzoic acid;4-(hydroxymethyl)-N-(oxan-2-yloxy)benzamide;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methyl-2-pyridinyl)propanoic acid;O-(oxan-2-yl)hydroxylamine;[4-(oxan-2-yloxycarbamoyl)phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methyl-2-pyridinyl)propanoate (PubChem CID 157183065) has the molecular formula C91H124N10O27 and a molecular weight of 1790.04 g/mol. Its IUPAC name is ethanol;[4-(hydroxycarbamoyl)phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methyl-2-pyridinyl)propanoate;4-(hydroxymethyl)benzoic acid;4-(hydroxymethyl)-N-(oxan-2-yloxy)benzamide;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methyl-2-pyridinyl)propanoic acid;O-(oxan-2-yl)hydroxylamine;[4-(oxan-2-yloxycarbamoyl)phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methyl-2-pyridinyl)propanoate.

Molecular Properties

Compound Nameethanol;[4-(hydroxycarbamoyl)phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methyl-2-pyridinyl)propanoate;4-(hydroxymethyl)benzoic acid;4-(hydroxymethyl)-N-(oxan-2-yloxy)benzamide;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methyl-2-pyridinyl)propanoic acid;O-(oxan-2-yl)hydroxylamine;[4-(oxan-2-yloxycarbamoyl)phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methyl-2-pyridinyl)propanoate
PubChem CID157183065
Molecular FormulaC91H124N10O27
Molecular Weight1790.04 g/mol
Exact Mass1788.86
IUPAC Nameethanol;[4-(hydroxycarbamoyl)phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methyl-2-pyridinyl)propanoate;4-(hydroxymethyl)benzoic acid;4-(hydroxymethyl)-N-(oxan-2-yloxy)benzamide;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methyl-2-pyridinyl)propanoic acid;O-(oxan-2-yl)hydroxylamine;[4-(oxan-2-yloxycarbamoyl)phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methyl-2-pyridinyl)propanoate
SMILESCCO.Cc1ccc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)O)nc1.Cc1ccc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)OCc2ccc(C(=O)NO)cc2)nc1.Cc1ccc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)OCc2ccc(C(=O)NOC3CCCCO3)cc2)nc1.NOC1CCCCO1.O=C(NOC1CCCCO1)c1ccc(CO)cc1.O=C(O)c1ccc(CO)cc1
InChIInChI=1S/C27H35N3O7.C22H27N3O6.C14H20N2O4.C13H17NO4.C8H8O3.C5H11NO2.C2H6O/c1-18-8-13-21(28-16-18)15-22(29-26(33)36-27(2,3)4)25(32)35-17-19-9-11-20(12-10-19)24(31)30-37-23-7-5-6-14-34-23;1-14-5-10-17(23-12-14)11-18(24-21(28)31-22(2,3)4)20(27)30-13-15-6-8-16(9-7-15)19(26)25-29;1-9-5-6-10(15-8-9)7-11(12(17)18)16-13(19)20-14(2,3)4;15-9-10-4-6-11(7-5-10)13(16)14-18-12-3-1-2-8-17-12;9-5-6-1-3-7(4-2-6)8(10)11;6-8-5-3-1-2-4-7-5;1-2-3/h8-13,16,22-23H,5-7,14-15,17H2,1-4H3,(H,29,33)(H,30,31);5-10,12,18,29H,11,13H2,1-4H3,(H,24,28)(H,25,26);5-6,8,11H,7H2,1-4H3,(H,16,19)(H,17,18);4-7,12,15H,1-3,8-9H2,(H,14,16);1-4,9H,5H2,(H,10,11);5H,1-4,6H2;3H,2H2,1H3/t22-,23?;18-;11-;;;;/m111..../s1
InChIKeyAOUBSBHUAZGOPQ-WWXZHFEDSA-N
XLogP11.00
TPSA530.48 Ų
H-Bond Donors13
H-Bond Acceptors29
Rotatable Bonds27
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001790.04
LogP ≤ 511.00
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethanol;[4-(hydroxycarbamoyl)phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methyl-2-pyridinyl)propanoate;4-(hydroxymethyl)benzoic acid;4-(hydroxymethyl)-N-(oxan-2-yloxy)benzamide;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methyl-2-pyridinyl)propanoic acid;O-(oxan-2-yl)hydroxylamine;[4-(oxan-2-yloxycarbamoyl)phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methyl-2-pyridinyl)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethanol;[4-(hydroxycarbamoyl)phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methyl-2-pyridinyl)propanoate;4-(hydroxymethyl)benzoic acid;4-(hydroxymethyl)-N-(oxan-2-yloxy)benzamide;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methyl-2-pyridinyl)propanoic acid;O-(oxan-2-yl)hydroxylamine;[4-(oxan-2-yloxycarbamoyl)phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methyl-2-pyridinyl)propanoate?
The IUPAC name of ethanol;[4-(hydroxycarbamoyl)phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methyl-2-pyridinyl)propanoate;4-(hydroxymethyl)benzoic acid;4-(hydroxymethyl)-N-(oxan-2-yloxy)benzamide;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methyl-2-pyridinyl)propanoic acid;O-(oxan-2-yl)hydroxylamine;[4-(oxan-2-yloxycarbamoyl)phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methyl-2-pyridinyl)propanoate (CID 157183065) is ethanol;[4-(hydroxycarbamoyl)phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methyl-2-pyridinyl)propanoate;4-(hydroxymethyl)benzoic acid;4-(hydroxymethyl)-N-(oxan-2-yloxy)benzamide;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methyl-2-pyridinyl)propanoic acid;O-(oxan-2-yl)hydroxylamine;[4-(oxan-2-yloxycarbamoyl)phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methyl-2-pyridinyl)propanoate.
What is the SMILES notation for ethanol;[4-(hydroxycarbamoyl)phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methyl-2-pyridinyl)propanoate;4-(hydroxymethyl)benzoic acid;4-(hydroxymethyl)-N-(oxan-2-yloxy)benzamide;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methyl-2-pyridinyl)propanoic acid;O-(oxan-2-yl)hydroxylamine;[4-(oxan-2-yloxycarbamoyl)phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methyl-2-pyridinyl)propanoate?
The canonical SMILES for ethanol;[4-(hydroxycarbamoyl)phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methyl-2-pyridinyl)propanoate;4-(hydroxymethyl)benzoic acid;4-(hydroxymethyl)-N-(oxan-2-yloxy)benzamide;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methyl-2-pyridinyl)propanoic acid;O-(oxan-2-yl)hydroxylamine;[4-(oxan-2-yloxycarbamoyl)phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methyl-2-pyridinyl)propanoate is CCO.Cc1ccc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)O)nc1.Cc1ccc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)OCc2ccc(C(=O)NO)cc2)nc1.Cc1ccc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)OCc2ccc(C(=O)NOC3CCCCO3)cc2)nc1.NOC1CCCCO1.O=C(NOC1CCCCO1)c1ccc(CO)cc1.O=C(O)c1ccc(CO)cc1.
What is the InChIKey of ethanol;[4-(hydroxycarbamoyl)phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methyl-2-pyridinyl)propanoate;4-(hydroxymethyl)benzoic acid;4-(hydroxymethyl)-N-(oxan-2-yloxy)benzamide;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methyl-2-pyridinyl)propanoic acid;O-(oxan-2-yl)hydroxylamine;[4-(oxan-2-yloxycarbamoyl)phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methyl-2-pyridinyl)propanoate?
The InChIKey is AOUBSBHUAZGOPQ-WWXZHFEDSA-N. The full InChI is InChI=1S/C27H35N3O7.C22H27N3O6.C14H20N2O4.C13H17NO4.C8H8O3.C5H11NO2.C2H6O/c1-18-8-13-21(28-16-18)15-22(29-26(33)36-27(2,3)4)25(32)35-17-19-9-11-20(12-10-19)24(31)30-37-23-7-5-6-14-34-23;1-14-5-10-17(23-12-14)11-18(24-21(28)31-22(2,3)4)20(27)30-13-15-6-8-16(9-7-15)19(26)25-29;1-9-5-6-10(15-8-9)7-11(12(17)18)16-13(19)20-14(2,3)4;15-9-10-4-6-11(7-5-10)13(16)14-18-12-3-1-2-8-17-12;9-5-6-1-3-7(4-2-6)8(10)11;6-8-5-3-1-2-4-7-5;1-2-3/h8-13,16,22-23H,5-7,14-15,17H2,1-4H3,(H,29,33)(H,30,31);5-10,12,18,29H,11,13H2,1-4H3,(H,24,28)(H,25,26);5-6,8,11H,7H2,1-4H3,(H,16,19)(H,17,18);4-7,12,15H,1-3,8-9H2,(H,14,16);1-4,9H,5H2,(H,10,11);5H,1-4,6H2;3H,2H2,1H3/t22-,23?;18-;11-;;;;/m111..../s1.
What are the key properties of ethanol;[4-(hydroxycarbamoyl)phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methyl-2-pyridinyl)propanoate;4-(hydroxymethyl)benzoic acid;4-(hydroxymethyl)-N-(oxan-2-yloxy)benzamide;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methyl-2-pyridinyl)propanoic acid;O-(oxan-2-yl)hydroxylamine;[4-(oxan-2-yloxycarbamoyl)phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methyl-2-pyridinyl)propanoate?
ethanol;[4-(hydroxycarbamoyl)phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methyl-2-pyridinyl)propanoate;4-(hydroxymethyl)benzoic acid;4-(hydroxymethyl)-N-(oxan-2-yloxy)benzamide;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methyl-2-pyridinyl)propanoic acid;O-(oxan-2-yl)hydroxylamine;[4-(oxan-2-yloxycarbamoyl)phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methyl-2-pyridinyl)propanoate has a molecular weight of 1790.04 g/mol, XLogP of 11.00, 27 rotatable bonds, 13 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;[4-(hydroxycarbamoyl)phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methyl-2-pyridinyl)propanoate;4-(hydroxymethyl)benzoic acid;4-(hydroxymethyl)-N-(oxan-2-yloxy)benzamide;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methyl-2-pyridinyl)propanoic acid;O-(oxan-2-yl)hydroxylamine;[4-(oxan-2-yloxycarbamoyl)phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methyl-2-pyridinyl)propanoate is sourced from PubChem (CID 157183065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).