[(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[(1R,2S)-1-(4-cyclopropylphenyl)-2-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]propoxy]benzoate

C33H36N4O8 — CID 135322038

IUPAC[(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[(1R,2S)-1-(4-cyclopropylphenyl)-2-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]propoxy]benzoate
SMILESCc1nonc1C(=O)N[C@@H](C)[C@H](Oc1ccc(C(=O)O[C@H]2CCCN(C(=O)[C@H]3COC(=O)C3)C2)cc1)c1ccc(C2CC2)cc1
InChIInChI=1S/C33H36N4O8/c1-19-29(36-45-35-19)31(39)34-20(2)30(23-9-7-22(8-10-23)21-5-6-21)43-26-13-11-24(12-14-26)33(41)44-27-4-3-15-37(17-27)32(40)25-16-28(38)42-18-25/h7-14,20-21,25,27,30H,3-6,15-18H2,1-2H3,(H,34,39)/t20-,25+,27-,30-/m0/s1
InChIKeyUYWNFYWUSBJNLE-YEHBYBCVSA-N
MW616.67 g/mol
LogP3.90
Rot. Bonds10

About [(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[(1R,2S)-1-(4-cyclopropylphenyl)-2-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]propoxy]benzoate

[(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[(1R,2S)-1-(4-cyclopropylphenyl)-2-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]propoxy]benzoate (PubChem CID 135322038) has the molecular formula C33H36N4O8 and a molecular weight of 616.67 g/mol. Its IUPAC name is [(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[(1R,2S)-1-(4-cyclopropylphenyl)-2-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]propoxy]benzoate.

Molecular Properties

Compound Name[(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[(1R,2S)-1-(4-cyclopropylphenyl)-2-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]propoxy]benzoate
PubChem CID135322038
Molecular FormulaC33H36N4O8
Molecular Weight616.67 g/mol
Exact Mass616.25
IUPAC Name[(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[(1R,2S)-1-(4-cyclopropylphenyl)-2-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]propoxy]benzoate
SMILESCc1nonc1C(=O)N[C@@H](C)[C@H](Oc1ccc(C(=O)O[C@H]2CCCN(C(=O)[C@H]3COC(=O)C3)C2)cc1)c1ccc(C2CC2)cc1
InChIInChI=1S/C33H36N4O8/c1-19-29(36-45-35-19)31(39)34-20(2)30(23-9-7-22(8-10-23)21-5-6-21)43-26-13-11-24(12-14-26)33(41)44-27-4-3-15-37(17-27)32(40)25-16-28(38)42-18-25/h7-14,20-21,25,27,30H,3-6,15-18H2,1-2H3,(H,34,39)/t20-,25+,27-,30-/m0/s1
InChIKeyUYWNFYWUSBJNLE-YEHBYBCVSA-N
XLogP3.90
TPSA150.16 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.67
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[(1R,2S)-1-(4-cyclopropylphenyl)-2-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]propoxy]benzoate?
The IUPAC name of [(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[(1R,2S)-1-(4-cyclopropylphenyl)-2-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]propoxy]benzoate (CID 135322038) is [(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[(1R,2S)-1-(4-cyclopropylphenyl)-2-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]propoxy]benzoate.
What is the SMILES notation for [(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[(1R,2S)-1-(4-cyclopropylphenyl)-2-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]propoxy]benzoate?
The canonical SMILES for [(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[(1R,2S)-1-(4-cyclopropylphenyl)-2-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]propoxy]benzoate is Cc1nonc1C(=O)N[C@@H](C)[C@H](Oc1ccc(C(=O)O[C@H]2CCCN(C(=O)[C@H]3COC(=O)C3)C2)cc1)c1ccc(C2CC2)cc1.
What is the InChIKey of [(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[(1R,2S)-1-(4-cyclopropylphenyl)-2-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]propoxy]benzoate?
The InChIKey is UYWNFYWUSBJNLE-YEHBYBCVSA-N. The full InChI is InChI=1S/C33H36N4O8/c1-19-29(36-45-35-19)31(39)34-20(2)30(23-9-7-22(8-10-23)21-5-6-21)43-26-13-11-24(12-14-26)33(41)44-27-4-3-15-37(17-27)32(40)25-16-28(38)42-18-25/h7-14,20-21,25,27,30H,3-6,15-18H2,1-2H3,(H,34,39)/t20-,25+,27-,30-/m0/s1.
What are the key properties of [(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[(1R,2S)-1-(4-cyclopropylphenyl)-2-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]propoxy]benzoate?
[(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[(1R,2S)-1-(4-cyclopropylphenyl)-2-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]propoxy]benzoate has a molecular weight of 616.67 g/mol, XLogP of 3.90, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[(1R,2S)-1-(4-cyclopropylphenyl)-2-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]propoxy]benzoate is sourced from PubChem (CID 135322038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).