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

C34H37N3O8 — CID 135322016

IUPAC[(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[(1R,2S)-1-(4-cyclopropylphenyl)-2-[(3-methyl-1,2-oxazole-5-carbonyl)amino]propoxy]benzoate
SMILESCc1cc(C(=O)N[C@@H](C)[C@H](Oc2ccc(C(=O)O[C@H]3CCCN(C(=O)[C@H]4COC(=O)C4)C3)cc2)c2ccc(C3CC3)cc2)on1
InChIInChI=1S/C34H37N3O8/c1-20-16-29(45-36-20)32(39)35-21(2)31(24-9-7-23(8-10-24)22-5-6-22)43-27-13-11-25(12-14-27)34(41)44-28-4-3-15-37(18-28)33(40)26-17-30(38)42-19-26/h7-14,16,21-22,26,28,31H,3-6,15,17-19H2,1-2H3,(H,35,39)/t21-,26+,28-,31-/m0/s1
InChIKeyWZLKZVVEEHNEGK-FEBRGQSISA-N
MW615.68 g/mol
LogP4.51
Rot. Bonds10

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

[(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[(1R,2S)-1-(4-cyclopropylphenyl)-2-[(3-methyl-1,2-oxazole-5-carbonyl)amino]propoxy]benzoate (PubChem CID 135322016) has the molecular formula C34H37N3O8 and a molecular weight of 615.68 g/mol. Its IUPAC name is [(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[(1R,2S)-1-(4-cyclopropylphenyl)-2-[(3-methyl-1,2-oxazole-5-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-[(3-methyl-1,2-oxazole-5-carbonyl)amino]propoxy]benzoate
PubChem CID135322016
Molecular FormulaC34H37N3O8
Molecular Weight615.68 g/mol
Exact Mass615.26
IUPAC Name[(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[(1R,2S)-1-(4-cyclopropylphenyl)-2-[(3-methyl-1,2-oxazole-5-carbonyl)amino]propoxy]benzoate
SMILESCc1cc(C(=O)N[C@@H](C)[C@H](Oc2ccc(C(=O)O[C@H]3CCCN(C(=O)[C@H]4COC(=O)C4)C3)cc2)c2ccc(C3CC3)cc2)on1
InChIInChI=1S/C34H37N3O8/c1-20-16-29(45-36-20)32(39)35-21(2)31(24-9-7-23(8-10-24)22-5-6-22)43-27-13-11-25(12-14-27)34(41)44-28-4-3-15-37(18-28)33(40)26-17-30(38)42-19-26/h7-14,16,21-22,26,28,31H,3-6,15,17-19H2,1-2H3,(H,35,39)/t21-,26+,28-,31-/m0/s1
InChIKeyWZLKZVVEEHNEGK-FEBRGQSISA-N
XLogP4.51
TPSA137.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.68
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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-[(3-methyl-1,2-oxazole-5-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-[(3-methyl-1,2-oxazole-5-carbonyl)amino]propoxy]benzoate (CID 135322016) is [(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[(1R,2S)-1-(4-cyclopropylphenyl)-2-[(3-methyl-1,2-oxazole-5-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-[(3-methyl-1,2-oxazole-5-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-[(3-methyl-1,2-oxazole-5-carbonyl)amino]propoxy]benzoate is Cc1cc(C(=O)N[C@@H](C)[C@H](Oc2ccc(C(=O)O[C@H]3CCCN(C(=O)[C@H]4COC(=O)C4)C3)cc2)c2ccc(C3CC3)cc2)on1.
What is the InChIKey of [(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[(1R,2S)-1-(4-cyclopropylphenyl)-2-[(3-methyl-1,2-oxazole-5-carbonyl)amino]propoxy]benzoate?
The InChIKey is WZLKZVVEEHNEGK-FEBRGQSISA-N. The full InChI is InChI=1S/C34H37N3O8/c1-20-16-29(45-36-20)32(39)35-21(2)31(24-9-7-23(8-10-24)22-5-6-22)43-27-13-11-25(12-14-27)34(41)44-28-4-3-15-37(18-28)33(40)26-17-30(38)42-19-26/h7-14,16,21-22,26,28,31H,3-6,15,17-19H2,1-2H3,(H,35,39)/t21-,26+,28-,31-/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-[(3-methyl-1,2-oxazole-5-carbonyl)amino]propoxy]benzoate?
[(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[(1R,2S)-1-(4-cyclopropylphenyl)-2-[(3-methyl-1,2-oxazole-5-carbonyl)amino]propoxy]benzoate has a molecular weight of 615.68 g/mol, XLogP of 4.51, 10 rotatable bonds, 1 hydrogen bond donors, and 9 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-[(3-methyl-1,2-oxazole-5-carbonyl)amino]propoxy]benzoate is sourced from PubChem (CID 135322016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).