2-hydroxypropane-1,2,3-tricarboxylic acid;[2-[3-(4-hydroxythian-4-yl)prop-2-ynoxy]-4-(pyrrolidin-1-ylmethyl)phenyl] N-methylcarbamate

C27H36N2O11S — CID 70160993

About 2-hydroxypropane-1,2,3-tricarboxylic acid;[2-[3-(4-hydroxythian-4-yl)prop-2-ynoxy]-4-(pyrrolidin-1-ylmethyl)phenyl] N-methylcarbamate

2-hydroxypropane-1,2,3-tricarboxylic acid;[2-[3-(4-hydroxythian-4-yl)prop-2-ynoxy]-4-(pyrrolidin-1-ylmethyl)phenyl] N-methylcarbamate (PubChem CID 70160993) has the molecular formula C27H36N2O11S and a molecular weight of 596.66 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;[2-[3-(4-hydroxythian-4-yl)prop-2-ynoxy]-4-(pyrrolidin-1-ylmethyl)phenyl] N-methylcarbamate.

Molecular Properties

• Compound Name: 2-hydroxypropane-1,2,3-tricarboxylic acid;[2-[3-(4-hydroxythian-4-yl)prop-2-ynoxy]-4-(pyrrolidin-1-ylmethyl)phenyl] N-methylcarbamate
• PubChem CID: 70160993
• Molecular Formula: C27H36N2O11S
• Molecular Weight: 596.66 g/mol
• Exact Mass: 596.20
• IUPAC Name: 2-hydroxypropane-1,2,3-tricarboxylic acid;[2-[3-(4-hydroxythian-4-yl)prop-2-ynoxy]-4-(pyrrolidin-1-ylmethyl)phenyl] N-methylcarbamate
• SMILES: CNC(=O)Oc1ccc(CN2CCCC2)cc1OCC#CC1(O)CCSCC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C21H28N2O4S.C6H8O7/c1-22-20(24)27-18-6-5-17(16-23-10-2-3-11-23)15-19(18)26-12-4-7-21(25)8-13-28-14-9-21;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-6,15,25H,2-3,8-14,16H2,1H3,(H,22,24);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: WVWHIUINIODNOP-UHFFFAOYSA-N
• XLogP: 1.39
• TPSA: 203.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.66
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;[2-[3-(4-hydroxythian-4-yl)prop-2-ynoxy]-4-(pyrrolidin-1-ylmethyl)phenyl] N-methylcarbamate?

The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;[2-[3-(4-hydroxythian-4-yl)prop-2-ynoxy]-4-(pyrrolidin-1-ylmethyl)phenyl] N-methylcarbamate (CID 70160993) is 2-hydroxypropane-1,2,3-tricarboxylic acid;[2-[3-(4-hydroxythian-4-yl)prop-2-ynoxy]-4-(pyrrolidin-1-ylmethyl)phenyl] N-methylcarbamate.

What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;[2-[3-(4-hydroxythian-4-yl)prop-2-ynoxy]-4-(pyrrolidin-1-ylmethyl)phenyl] N-methylcarbamate?

The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;[2-[3-(4-hydroxythian-4-yl)prop-2-ynoxy]-4-(pyrrolidin-1-ylmethyl)phenyl] N-methylcarbamate is CNC(=O)Oc1ccc(CN2CCCC2)cc1OCC#CC1(O)CCSCC1.O=C(O)CC(O)(CC(=O)O)C(=O)O.

What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;[2-[3-(4-hydroxythian-4-yl)prop-2-ynoxy]-4-(pyrrolidin-1-ylmethyl)phenyl] N-methylcarbamate?

The InChIKey is WVWHIUINIODNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S.C6H8O7/c1-22-20(24)27-18-6-5-17(16-23-10-2-3-11-23)15-19(18)26-12-4-7-21(25)8-13-28-14-9-21;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-6,15,25H,2-3,8-14,16H2,1H3,(H,22,24);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).

What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylic acid;[2-[3-(4-hydroxythian-4-yl)prop-2-ynoxy]-4-(pyrrolidin-1-ylmethyl)phenyl] N-methylcarbamate?

2-hydroxypropane-1,2,3-tricarboxylic acid;[2-[3-(4-hydroxythian-4-yl)prop-2-ynoxy]-4-(pyrrolidin-1-ylmethyl)phenyl] N-methylcarbamate has a molecular weight of 596.66 g/mol, XLogP of 1.39, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;[2-[3-(4-hydroxythian-4-yl)prop-2-ynoxy]-4-(pyrrolidin-1-ylmethyl)phenyl] N-methylcarbamate is sourced from PubChem (CID 70160993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).