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

C33H36N4O8 — CID 146222242

IUPAC4-[(1R,2S)-1-(4-cyclopropylphenyl)-2-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]propoxy]-2-[(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl]benzoic acid
SMILESCc1nonc1C(=O)N[C@@H](C)[C@H](Oc1ccc(C(=O)O)c([C@@H]2CCCN(C(=O)[C@H]3COC(=O)C3)C2)c1)c1ccc(C2CC2)cc1
InChIInChI=1S/C33H36N4O8/c1-18-29(36-45-35-18)31(39)34-19(2)30(22-9-7-21(8-10-22)20-5-6-20)44-25-11-12-26(33(41)42)27(15-25)23-4-3-13-37(16-23)32(40)24-14-28(38)43-17-24/h7-12,15,19-20,23-24,30H,3-6,13-14,16-17H2,1-2H3,(H,34,39)(H,41,42)/t19-,23+,24+,30-/m0/s1
InChIKeyTYSFPQSEBHPHSU-ZBDXNYNJSA-N
MW616.67 g/mol
LogP4.16
Rot. Bonds10

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

4-[(1R,2S)-1-(4-cyclopropylphenyl)-2-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]propoxy]-2-[(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl]benzoic acid (PubChem CID 146222242) has the molecular formula C33H36N4O8 and a molecular weight of 616.67 g/mol. Its IUPAC name is 4-[(1R,2S)-1-(4-cyclopropylphenyl)-2-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]propoxy]-2-[(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[(1R,2S)-1-(4-cyclopropylphenyl)-2-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]propoxy]-2-[(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl]benzoic acid
PubChem CID146222242
Molecular FormulaC33H36N4O8
Molecular Weight616.67 g/mol
Exact Mass616.25
IUPAC Name4-[(1R,2S)-1-(4-cyclopropylphenyl)-2-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]propoxy]-2-[(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl]benzoic acid
SMILESCc1nonc1C(=O)N[C@@H](C)[C@H](Oc1ccc(C(=O)O)c([C@@H]2CCCN(C(=O)[C@H]3COC(=O)C3)C2)c1)c1ccc(C2CC2)cc1
InChIInChI=1S/C33H36N4O8/c1-18-29(36-45-35-18)31(39)34-19(2)30(22-9-7-21(8-10-22)20-5-6-20)44-25-11-12-26(33(41)42)27(15-25)23-4-3-13-37(16-23)32(40)24-14-28(38)43-17-24/h7-12,15,19-20,23-24,30H,3-6,13-14,16-17H2,1-2H3,(H,34,39)(H,41,42)/t19-,23+,24+,30-/m0/s1
InChIKeyTYSFPQSEBHPHSU-ZBDXNYNJSA-N
XLogP4.16
TPSA161.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.67
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[(1R,2S)-1-(4-cyclopropylphenyl)-2-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]propoxy]-2-[(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S)-1-(4-cyclopropylphenyl)-2-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]propoxy]-2-[(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl]benzoic acid?
The IUPAC name of 4-[(1R,2S)-1-(4-cyclopropylphenyl)-2-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]propoxy]-2-[(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl]benzoic acid (CID 146222242) is 4-[(1R,2S)-1-(4-cyclopropylphenyl)-2-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]propoxy]-2-[(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl]benzoic acid.
What is the SMILES notation for 4-[(1R,2S)-1-(4-cyclopropylphenyl)-2-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]propoxy]-2-[(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl]benzoic acid?
The canonical SMILES for 4-[(1R,2S)-1-(4-cyclopropylphenyl)-2-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]propoxy]-2-[(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl]benzoic acid is Cc1nonc1C(=O)N[C@@H](C)[C@H](Oc1ccc(C(=O)O)c([C@@H]2CCCN(C(=O)[C@H]3COC(=O)C3)C2)c1)c1ccc(C2CC2)cc1.
What is the InChIKey of 4-[(1R,2S)-1-(4-cyclopropylphenyl)-2-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]propoxy]-2-[(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl]benzoic acid?
The InChIKey is TYSFPQSEBHPHSU-ZBDXNYNJSA-N. The full InChI is InChI=1S/C33H36N4O8/c1-18-29(36-45-35-18)31(39)34-19(2)30(22-9-7-21(8-10-22)20-5-6-20)44-25-11-12-26(33(41)42)27(15-25)23-4-3-13-37(16-23)32(40)24-14-28(38)43-17-24/h7-12,15,19-20,23-24,30H,3-6,13-14,16-17H2,1-2H3,(H,34,39)(H,41,42)/t19-,23+,24+,30-/m0/s1.
What are the key properties of 4-[(1R,2S)-1-(4-cyclopropylphenyl)-2-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]propoxy]-2-[(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl]benzoic acid?
4-[(1R,2S)-1-(4-cyclopropylphenyl)-2-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]propoxy]-2-[(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl]benzoic acid has a molecular weight of 616.67 g/mol, XLogP of 4.16, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2S)-1-(4-cyclopropylphenyl)-2-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]propoxy]-2-[(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl]benzoic acid is sourced from PubChem (CID 146222242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).