[2-[2-[3-(dimethylamino)propylsulfanylcarbonyl-[2-(1-formyloxy-3-hydroxypropan-2-yl)oxy-2-oxoethyl]amino]acetyl]oxy-3-propanoyloxypropyl] propanoate

C23H38N2O12S — CID 172587393

IUPAC[2-[2-[3-(dimethylamino)propylsulfanylcarbonyl-[2-(1-formyloxy-3-hydroxypropan-2-yl)oxy-2-oxoethyl]amino]acetyl]oxy-3-propanoyloxypropyl] propanoate
SMILESCCC(=O)OCC(COC(=O)CC)OC(=O)CN(CC(=O)OC(CO)COC=O)C(=O)SCCCN(C)C
InChIInChI=1S/C23H38N2O12S/c1-5-19(28)34-14-18(15-35-20(29)6-2)37-22(31)11-25(23(32)38-9-7-8-24(3)4)10-21(30)36-17(12-26)13-33-16-27/h16-18,26H,5-15H2,1-4H3
InChIKeyXCRMTPYREJZEDU-UHFFFAOYSA-N
MW566.63 g/mol
LogP-0.01
Rot. Bonds20

About [2-[2-[3-(dimethylamino)propylsulfanylcarbonyl-[2-(1-formyloxy-3-hydroxypropan-2-yl)oxy-2-oxoethyl]amino]acetyl]oxy-3-propanoyloxypropyl] propanoate

[2-[2-[3-(dimethylamino)propylsulfanylcarbonyl-[2-(1-formyloxy-3-hydroxypropan-2-yl)oxy-2-oxoethyl]amino]acetyl]oxy-3-propanoyloxypropyl] propanoate (PubChem CID 172587393) has the molecular formula C23H38N2O12S and a molecular weight of 566.63 g/mol. Its IUPAC name is [2-[2-[3-(dimethylamino)propylsulfanylcarbonyl-[2-(1-formyloxy-3-hydroxypropan-2-yl)oxy-2-oxoethyl]amino]acetyl]oxy-3-propanoyloxypropyl] propanoate.

Molecular Properties

Compound Name[2-[2-[3-(dimethylamino)propylsulfanylcarbonyl-[2-(1-formyloxy-3-hydroxypropan-2-yl)oxy-2-oxoethyl]amino]acetyl]oxy-3-propanoyloxypropyl] propanoate
PubChem CID172587393
Molecular FormulaC23H38N2O12S
Molecular Weight566.63 g/mol
Exact Mass566.21
IUPAC Name[2-[2-[3-(dimethylamino)propylsulfanylcarbonyl-[2-(1-formyloxy-3-hydroxypropan-2-yl)oxy-2-oxoethyl]amino]acetyl]oxy-3-propanoyloxypropyl] propanoate
SMILESCCC(=O)OCC(COC(=O)CC)OC(=O)CN(CC(=O)OC(CO)COC=O)C(=O)SCCCN(C)C
InChIInChI=1S/C23H38N2O12S/c1-5-19(28)34-14-18(15-35-20(29)6-2)37-22(31)11-25(23(32)38-9-7-8-24(3)4)10-21(30)36-17(12-26)13-33-16-27/h16-18,26H,5-15H2,1-4H3
InChIKeyXCRMTPYREJZEDU-UHFFFAOYSA-N
XLogP-0.01
TPSA175.28 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.63
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

1,3-dihydroxypropan-2-yl 2-[[2-(1-acetyloxy-3-hydroxypropan-2-yl)oxy-2-oxoethyl]-[3-(dimethylamino)propylsulfanylcarbonyl]amino]acetate
CID 172587517
[2-[2-[3-(dimethylamino)propylsulfanylcarbonyl-[2-[1,3-di(nonanoyloxy)propan-2-yloxy]-2-oxoethyl]amino]acetyl]oxy-3-heptanoyloxypropyl] nonanoate
CID 172522276
[2-[4-[3-(dimethylamino)propylsulfanylcarbonyl-(4-oxobutyl)amino]butanoyloxy]-3-formyloxypropyl] 2-methyloctanoate;[2-methoxy-3-(2-methylpropanoyloxy)propyl] 2-methyloctanoate;2-methylheptane
CID 168884742
[3-hydroxy-2-(hydroxymethyl)propyl] 4-[3-(dimethylamino)propylsulfanylcarbonyl-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]-4-oxobutyl]amino]butanoate
CID 172587502
non-2-enyl 2-[4-(dimethylamino)butylsulfanylcarbonyl-(2-heptadecan-9-yloxy-2-oxoethyl)amino]acetate
CID 163183802
methyl 2-[2-(dimethylamino)ethylsulfanylcarbonyl-(2-hexadecan-8-yloxy-2-oxoethyl)amino]acetate
CID 135134931
(1-hydroxy-3-propanoyloxypropan-2-yl) heptanoate
CID 138240695
(1-hydroxy-3-propanoyloxypropan-2-yl) tricosanoate
CID 138233265
[2-[4-[[4-[1-formyloxy-3-(2-methyloctanoyloxy)propan-2-yl]oxy-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyloxy]-3-hydroxypropyl] 2-methyloctanoate
CID 172587641
(1-hydroxy-3-propanoyloxypropan-2-yl) 3-(3-oxopropylamino)propanoate
CID 168884911
[3-[4-(dimethylamino)butanoyloxy]-2-tetradecanoyloxypropyl] tetradecanoate
CID 19361151
pentadecan-8-yl 2-[3-(ethylamino)propylsulfanylcarbonyl-(2-oxo-2-pentadecan-8-yloxyethyl)amino]acetate
CID 142388207

Frequently Asked Questions

What is the IUPAC name of [2-[2-[3-(dimethylamino)propylsulfanylcarbonyl-[2-(1-formyloxy-3-hydroxypropan-2-yl)oxy-2-oxoethyl]amino]acetyl]oxy-3-propanoyloxypropyl] propanoate?
The IUPAC name of [2-[2-[3-(dimethylamino)propylsulfanylcarbonyl-[2-(1-formyloxy-3-hydroxypropan-2-yl)oxy-2-oxoethyl]amino]acetyl]oxy-3-propanoyloxypropyl] propanoate (CID 172587393) is [2-[2-[3-(dimethylamino)propylsulfanylcarbonyl-[2-(1-formyloxy-3-hydroxypropan-2-yl)oxy-2-oxoethyl]amino]acetyl]oxy-3-propanoyloxypropyl] propanoate.
What is the SMILES notation for [2-[2-[3-(dimethylamino)propylsulfanylcarbonyl-[2-(1-formyloxy-3-hydroxypropan-2-yl)oxy-2-oxoethyl]amino]acetyl]oxy-3-propanoyloxypropyl] propanoate?
The canonical SMILES for [2-[2-[3-(dimethylamino)propylsulfanylcarbonyl-[2-(1-formyloxy-3-hydroxypropan-2-yl)oxy-2-oxoethyl]amino]acetyl]oxy-3-propanoyloxypropyl] propanoate is CCC(=O)OCC(COC(=O)CC)OC(=O)CN(CC(=O)OC(CO)COC=O)C(=O)SCCCN(C)C.
What is the InChIKey of [2-[2-[3-(dimethylamino)propylsulfanylcarbonyl-[2-(1-formyloxy-3-hydroxypropan-2-yl)oxy-2-oxoethyl]amino]acetyl]oxy-3-propanoyloxypropyl] propanoate?
The InChIKey is XCRMTPYREJZEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O12S/c1-5-19(28)34-14-18(15-35-20(29)6-2)37-22(31)11-25(23(32)38-9-7-8-24(3)4)10-21(30)36-17(12-26)13-33-16-27/h16-18,26H,5-15H2,1-4H3.
What are the key properties of [2-[2-[3-(dimethylamino)propylsulfanylcarbonyl-[2-(1-formyloxy-3-hydroxypropan-2-yl)oxy-2-oxoethyl]amino]acetyl]oxy-3-propanoyloxypropyl] propanoate?
[2-[2-[3-(dimethylamino)propylsulfanylcarbonyl-[2-(1-formyloxy-3-hydroxypropan-2-yl)oxy-2-oxoethyl]amino]acetyl]oxy-3-propanoyloxypropyl] propanoate has a molecular weight of 566.63 g/mol, XLogP of -0.01, 20 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[3-(dimethylamino)propylsulfanylcarbonyl-[2-(1-formyloxy-3-hydroxypropan-2-yl)oxy-2-oxoethyl]amino]acetyl]oxy-3-propanoyloxypropyl] propanoate is sourced from PubChem (CID 172587393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).