2-[2-[2-[3-[2-(4-acetyloxy-4-hydroxy-6-oxooxan-2-yl)ethylcarbamothioylamino]propylcarbamothioylamino]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid

C23H36N4O10S2 — CID 87986096

IUPAC2-[2-[2-[3-[2-(4-acetyloxy-4-hydroxy-6-oxooxan-2-yl)ethylcarbamothioylamino]propylcarbamothioylamino]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid
SMILESCC(=O)OC1(O)CC(=O)OC(CCNC(=S)NCCCNC(=S)NCCC2CC(O)(CC(=O)O)CC(=O)O2)C1
InChIInChI=1S/C23H36N4O10S2/c1-14(28)37-23(34)10-16(36-19(32)13-23)4-8-27-21(39)25-6-2-5-24-20(38)26-7-3-15-9-22(33,11-17(29)30)12-18(31)35-15/h15-16,33-34H,2-13H2,1H3,(H,29,30)(H2,24,26,38)(H2,25,27,39)
InChIKeyPCKMWXLTDUNDMF-UHFFFAOYSA-N
MW592.69 g/mol
LogP-1.05
Rot. Bonds13

About 2-[2-[2-[3-[2-(4-acetyloxy-4-hydroxy-6-oxooxan-2-yl)ethylcarbamothioylamino]propylcarbamothioylamino]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid

2-[2-[2-[3-[2-(4-acetyloxy-4-hydroxy-6-oxooxan-2-yl)ethylcarbamothioylamino]propylcarbamothioylamino]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid (PubChem CID 87986096) has the molecular formula C23H36N4O10S2 and a molecular weight of 592.69 g/mol. Its IUPAC name is 2-[2-[2-[3-[2-(4-acetyloxy-4-hydroxy-6-oxooxan-2-yl)ethylcarbamothioylamino]propylcarbamothioylamino]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[3-[2-(4-acetyloxy-4-hydroxy-6-oxooxan-2-yl)ethylcarbamothioylamino]propylcarbamothioylamino]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid
PubChem CID87986096
Molecular FormulaC23H36N4O10S2
Molecular Weight592.69 g/mol
Exact Mass592.19
IUPAC Name2-[2-[2-[3-[2-(4-acetyloxy-4-hydroxy-6-oxooxan-2-yl)ethylcarbamothioylamino]propylcarbamothioylamino]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid
SMILESCC(=O)OC1(O)CC(=O)OC(CCNC(=S)NCCCNC(=S)NCCC2CC(O)(CC(=O)O)CC(=O)O2)C1
InChIInChI=1S/C23H36N4O10S2/c1-14(28)37-23(34)10-16(36-19(32)13-23)4-8-27-21(39)25-6-2-5-24-20(38)26-7-3-15-9-22(33,11-17(29)30)12-18(31)35-15/h15-16,33-34H,2-13H2,1H3,(H,29,30)(H2,24,26,38)(H2,25,27,39)
InChIKeyPCKMWXLTDUNDMF-UHFFFAOYSA-N
XLogP-1.05
TPSA204.78 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500592.69
LogP ≤ 5-1.05
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[3-[2-(4-acetyloxy-4-hydroxy-6-oxooxan-2-yl)ethylcarbamothioylamino]propylcarbamothioylamino]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid?
The IUPAC name of 2-[2-[2-[3-[2-(4-acetyloxy-4-hydroxy-6-oxooxan-2-yl)ethylcarbamothioylamino]propylcarbamothioylamino]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid (CID 87986096) is 2-[2-[2-[3-[2-(4-acetyloxy-4-hydroxy-6-oxooxan-2-yl)ethylcarbamothioylamino]propylcarbamothioylamino]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[2-[3-[2-(4-acetyloxy-4-hydroxy-6-oxooxan-2-yl)ethylcarbamothioylamino]propylcarbamothioylamino]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid?
The canonical SMILES for 2-[2-[2-[3-[2-(4-acetyloxy-4-hydroxy-6-oxooxan-2-yl)ethylcarbamothioylamino]propylcarbamothioylamino]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid is CC(=O)OC1(O)CC(=O)OC(CCNC(=S)NCCCNC(=S)NCCC2CC(O)(CC(=O)O)CC(=O)O2)C1.
What is the InChIKey of 2-[2-[2-[3-[2-(4-acetyloxy-4-hydroxy-6-oxooxan-2-yl)ethylcarbamothioylamino]propylcarbamothioylamino]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid?
The InChIKey is PCKMWXLTDUNDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O10S2/c1-14(28)37-23(34)10-16(36-19(32)13-23)4-8-27-21(39)25-6-2-5-24-20(38)26-7-3-15-9-22(33,11-17(29)30)12-18(31)35-15/h15-16,33-34H,2-13H2,1H3,(H,29,30)(H2,24,26,38)(H2,25,27,39).
What are the key properties of 2-[2-[2-[3-[2-(4-acetyloxy-4-hydroxy-6-oxooxan-2-yl)ethylcarbamothioylamino]propylcarbamothioylamino]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid?
2-[2-[2-[3-[2-(4-acetyloxy-4-hydroxy-6-oxooxan-2-yl)ethylcarbamothioylamino]propylcarbamothioylamino]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid has a molecular weight of 592.69 g/mol, XLogP of -1.05, 13 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[3-[2-(4-acetyloxy-4-hydroxy-6-oxooxan-2-yl)ethylcarbamothioylamino]propylcarbamothioylamino]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid is sourced from PubChem (CID 87986096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).