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

C34H37N3O7S — CID 146222211

IUPAC4-[(1R,2S)-1-(4-cyclopropylphenyl)-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]propoxy]-2-[(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl]benzoic acid
SMILESCc1ncsc1C(=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/C34H37N3O7S/c1-19(36-32(39)31-20(2)35-18-45-31)30(23-9-7-22(8-10-23)21-5-6-21)44-26-11-12-27(34(41)42)28(15-26)24-4-3-13-37(16-24)33(40)25-14-29(38)43-17-25/h7-12,15,18-19,21,24-25,30H,3-6,13-14,16-17H2,1-2H3,(H,36,39)(H,41,42)/t19-,24+,25+,30-/m0/s1
InChIKeySDNQTLDXMLXHDH-ZLHRWQCLSA-N
MW631.75 g/mol
LogP5.23
Rot. Bonds10

About 4-[(1R,2S)-1-(4-cyclopropylphenyl)-2-[(4-methyl-1,3-thiazole-5-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-1,3-thiazole-5-carbonyl)amino]propoxy]-2-[(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl]benzoic acid (PubChem CID 146222211) has the molecular formula C34H37N3O7S and a molecular weight of 631.75 g/mol. Its IUPAC name is 4-[(1R,2S)-1-(4-cyclopropylphenyl)-2-[(4-methyl-1,3-thiazole-5-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-1,3-thiazole-5-carbonyl)amino]propoxy]-2-[(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl]benzoic acid
PubChem CID146222211
Molecular FormulaC34H37N3O7S
Molecular Weight631.75 g/mol
Exact Mass631.24
IUPAC Name4-[(1R,2S)-1-(4-cyclopropylphenyl)-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]propoxy]-2-[(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl]benzoic acid
SMILESCc1ncsc1C(=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/C34H37N3O7S/c1-19(36-32(39)31-20(2)35-18-45-31)30(23-9-7-22(8-10-23)21-5-6-21)44-26-11-12-27(34(41)42)28(15-26)24-4-3-13-37(16-24)33(40)25-14-29(38)43-17-25/h7-12,15,18-19,21,24-25,30H,3-6,13-14,16-17H2,1-2H3,(H,36,39)(H,41,42)/t19-,24+,25+,30-/m0/s1
InChIKeySDNQTLDXMLXHDH-ZLHRWQCLSA-N
XLogP5.23
TPSA135.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.75
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[(1R,2S)-1-(4-cyclopropylphenyl)-2-[(4-methyl-1,3-thiazole-5-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-1,3-thiazole-5-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-1,3-thiazole-5-carbonyl)amino]propoxy]-2-[(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl]benzoic acid (CID 146222211) is 4-[(1R,2S)-1-(4-cyclopropylphenyl)-2-[(4-methyl-1,3-thiazole-5-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-1,3-thiazole-5-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-1,3-thiazole-5-carbonyl)amino]propoxy]-2-[(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl]benzoic acid is Cc1ncsc1C(=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-1,3-thiazole-5-carbonyl)amino]propoxy]-2-[(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl]benzoic acid?
The InChIKey is SDNQTLDXMLXHDH-ZLHRWQCLSA-N. The full InChI is InChI=1S/C34H37N3O7S/c1-19(36-32(39)31-20(2)35-18-45-31)30(23-9-7-22(8-10-23)21-5-6-21)44-26-11-12-27(34(41)42)28(15-26)24-4-3-13-37(16-24)33(40)25-14-29(38)43-17-25/h7-12,15,18-19,21,24-25,30H,3-6,13-14,16-17H2,1-2H3,(H,36,39)(H,41,42)/t19-,24+,25+,30-/m0/s1.
What are the key properties of 4-[(1R,2S)-1-(4-cyclopropylphenyl)-2-[(4-methyl-1,3-thiazole-5-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-1,3-thiazole-5-carbonyl)amino]propoxy]-2-[(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl]benzoic acid has a molecular weight of 631.75 g/mol, XLogP of 5.23, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2S)-1-(4-cyclopropylphenyl)-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]propoxy]-2-[(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl]benzoic acid is sourced from PubChem (CID 146222211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).