(4S)-8-cyclopropyl-4-(3-methyl-4-propoxyphenyl)-9-(naphthalen-1-ylmethyl)-11-oxo-6-thia-1-azatricyclo[5.4.0.02,5]undeca-7,9-diene-2-carboxylic acid

C34H33NO4S — CID 169303535

IUPAC(4S)-8-cyclopropyl-4-(3-methyl-4-propoxyphenyl)-9-(naphthalen-1-ylmethyl)-11-oxo-6-thia-1-azatricyclo[5.4.0.02,5]undeca-7,9-diene-2-carboxylic acid
SMILESCCCOc1ccc([C@@H]2CC3(C(=O)O)C2Sc2c(C4CC4)c(Cc4cccc5ccccc45)cc(=O)n23)cc1C
InChIInChI=1S/C34H33NO4S/c1-3-15-39-28-14-13-24(16-20(28)2)27-19-34(33(37)38)31(27)40-32-30(22-11-12-22)25(18-29(36)35(32)34)17-23-9-6-8-21-7-4-5-10-26(21)23/h4-10,13-14,16,18,22,27,31H,3,11-12,15,17,19H2,1-2H3,(H,37,38)/t27-,31?,34?/m0/s1
InChIKeyQTSKIRWPEGILJG-UQGZBABSSA-N
MW551.71 g/mol
LogP7.01
Rot. Bonds8

About (4S)-8-cyclopropyl-4-(3-methyl-4-propoxyphenyl)-9-(naphthalen-1-ylmethyl)-11-oxo-6-thia-1-azatricyclo[5.4.0.02,5]undeca-7,9-diene-2-carboxylic acid

(4S)-8-cyclopropyl-4-(3-methyl-4-propoxyphenyl)-9-(naphthalen-1-ylmethyl)-11-oxo-6-thia-1-azatricyclo[5.4.0.02,5]undeca-7,9-diene-2-carboxylic acid (PubChem CID 169303535) has the molecular formula C34H33NO4S and a molecular weight of 551.71 g/mol. Its IUPAC name is (4S)-8-cyclopropyl-4-(3-methyl-4-propoxyphenyl)-9-(naphthalen-1-ylmethyl)-11-oxo-6-thia-1-azatricyclo[5.4.0.02,5]undeca-7,9-diene-2-carboxylic acid.

Molecular Properties

Compound Name(4S)-8-cyclopropyl-4-(3-methyl-4-propoxyphenyl)-9-(naphthalen-1-ylmethyl)-11-oxo-6-thia-1-azatricyclo[5.4.0.02,5]undeca-7,9-diene-2-carboxylic acid
PubChem CID169303535
Molecular FormulaC34H33NO4S
Molecular Weight551.71 g/mol
Exact Mass551.21
IUPAC Name(4S)-8-cyclopropyl-4-(3-methyl-4-propoxyphenyl)-9-(naphthalen-1-ylmethyl)-11-oxo-6-thia-1-azatricyclo[5.4.0.02,5]undeca-7,9-diene-2-carboxylic acid
SMILESCCCOc1ccc([C@@H]2CC3(C(=O)O)C2Sc2c(C4CC4)c(Cc4cccc5ccccc45)cc(=O)n23)cc1C
InChIInChI=1S/C34H33NO4S/c1-3-15-39-28-14-13-24(16-20(28)2)27-19-34(33(37)38)31(27)40-32-30(22-11-12-22)25(18-29(36)35(32)34)17-23-9-6-8-21-7-4-5-10-26(21)23/h4-10,13-14,16,18,22,27,31H,3,11-12,15,17,19H2,1-2H3,(H,37,38)/t27-,31?,34?/m0/s1
InChIKeyQTSKIRWPEGILJG-UQGZBABSSA-N
XLogP7.01
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.71
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4S)-8-cyclopropyl-4-(3-methyl-4-propoxyphenyl)-9-(naphthalen-1-ylmethyl)-11-oxo-6-thia-1-azatricyclo[5.4.0.02,5]undeca-7,9-diene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S)-8-cyclopropyl-4-(3-methyl-4-propoxyphenyl)-9-(naphthalen-1-ylmethyl)-11-oxo-6-thia-1-azatricyclo[5.4.0.02,5]undeca-7,9-diene-2-carboxylic acid?
The IUPAC name of (4S)-8-cyclopropyl-4-(3-methyl-4-propoxyphenyl)-9-(naphthalen-1-ylmethyl)-11-oxo-6-thia-1-azatricyclo[5.4.0.02,5]undeca-7,9-diene-2-carboxylic acid (CID 169303535) is (4S)-8-cyclopropyl-4-(3-methyl-4-propoxyphenyl)-9-(naphthalen-1-ylmethyl)-11-oxo-6-thia-1-azatricyclo[5.4.0.02,5]undeca-7,9-diene-2-carboxylic acid.
What is the SMILES notation for (4S)-8-cyclopropyl-4-(3-methyl-4-propoxyphenyl)-9-(naphthalen-1-ylmethyl)-11-oxo-6-thia-1-azatricyclo[5.4.0.02,5]undeca-7,9-diene-2-carboxylic acid?
The canonical SMILES for (4S)-8-cyclopropyl-4-(3-methyl-4-propoxyphenyl)-9-(naphthalen-1-ylmethyl)-11-oxo-6-thia-1-azatricyclo[5.4.0.02,5]undeca-7,9-diene-2-carboxylic acid is CCCOc1ccc([C@@H]2CC3(C(=O)O)C2Sc2c(C4CC4)c(Cc4cccc5ccccc45)cc(=O)n23)cc1C.
What is the InChIKey of (4S)-8-cyclopropyl-4-(3-methyl-4-propoxyphenyl)-9-(naphthalen-1-ylmethyl)-11-oxo-6-thia-1-azatricyclo[5.4.0.02,5]undeca-7,9-diene-2-carboxylic acid?
The InChIKey is QTSKIRWPEGILJG-UQGZBABSSA-N. The full InChI is InChI=1S/C34H33NO4S/c1-3-15-39-28-14-13-24(16-20(28)2)27-19-34(33(37)38)31(27)40-32-30(22-11-12-22)25(18-29(36)35(32)34)17-23-9-6-8-21-7-4-5-10-26(21)23/h4-10,13-14,16,18,22,27,31H,3,11-12,15,17,19H2,1-2H3,(H,37,38)/t27-,31?,34?/m0/s1.
What are the key properties of (4S)-8-cyclopropyl-4-(3-methyl-4-propoxyphenyl)-9-(naphthalen-1-ylmethyl)-11-oxo-6-thia-1-azatricyclo[5.4.0.02,5]undeca-7,9-diene-2-carboxylic acid?
(4S)-8-cyclopropyl-4-(3-methyl-4-propoxyphenyl)-9-(naphthalen-1-ylmethyl)-11-oxo-6-thia-1-azatricyclo[5.4.0.02,5]undeca-7,9-diene-2-carboxylic acid has a molecular weight of 551.71 g/mol, XLogP of 7.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-8-cyclopropyl-4-(3-methyl-4-propoxyphenyl)-9-(naphthalen-1-ylmethyl)-11-oxo-6-thia-1-azatricyclo[5.4.0.02,5]undeca-7,9-diene-2-carboxylic acid is sourced from PubChem (CID 169303535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).