[2-[4-[3-(dimethylamino)propylsulfanylcarbonyl-(4-oxobutyl)amino]butanoyloxy]-3-formyloxypropyl] 2-methyloctanoate;[2-methoxy-3-(2-methylpropanoyloxy)propyl] 2-methyloctanoate;2-methylheptane

C52H98N2O13S — CID 168884742

IUPAC[2-[4-[3-(dimethylamino)propylsulfanylcarbonyl-(4-oxobutyl)amino]butanoyloxy]-3-formyloxypropyl] 2-methyloctanoate;[2-methoxy-3-(2-methylpropanoyloxy)propyl] 2-methyloctanoate;2-methylheptane
SMILESCCCCCC(C)C.CCCCCCC(C)C(=O)OCC(COC(=O)C(C)C)OC.CCCCCCC(C)C(=O)OCC(COC=O)OC(=O)CCCN(CCCC=O)C(=O)SCCCN(C)C
InChIInChI=1S/C27H48N2O8S.C17H32O5.C8H18/c1-5-6-7-8-13-23(2)26(33)36-21-24(20-35-22-31)37-25(32)14-11-17-29(16-9-10-18-30)27(34)38-19-12-15-28(3)4;1-6-7-8-9-10-14(4)17(19)22-12-15(20-5)11-21-16(18)13(2)3;1-4-5-6-7-8(2)3/h18,22-24H,5-17,19-21H2,1-4H3;13-15H,6-12H2,1-5H3;8H,4-7H2,1-3H3
InChIKeyZNOANDPRYCFBIY-UHFFFAOYSA-N
MW991.42 g/mol
LogP10.66
Rot. Bonds40

About [2-[4-[3-(dimethylamino)propylsulfanylcarbonyl-(4-oxobutyl)amino]butanoyloxy]-3-formyloxypropyl] 2-methyloctanoate;[2-methoxy-3-(2-methylpropanoyloxy)propyl] 2-methyloctanoate;2-methylheptane

[2-[4-[3-(dimethylamino)propylsulfanylcarbonyl-(4-oxobutyl)amino]butanoyloxy]-3-formyloxypropyl] 2-methyloctanoate;[2-methoxy-3-(2-methylpropanoyloxy)propyl] 2-methyloctanoate;2-methylheptane (PubChem CID 168884742) has the molecular formula C52H98N2O13S and a molecular weight of 991.42 g/mol. Its IUPAC name is [2-[4-[3-(dimethylamino)propylsulfanylcarbonyl-(4-oxobutyl)amino]butanoyloxy]-3-formyloxypropyl] 2-methyloctanoate;[2-methoxy-3-(2-methylpropanoyloxy)propyl] 2-methyloctanoate;2-methylheptane.

Molecular Properties

Compound Name[2-[4-[3-(dimethylamino)propylsulfanylcarbonyl-(4-oxobutyl)amino]butanoyloxy]-3-formyloxypropyl] 2-methyloctanoate;[2-methoxy-3-(2-methylpropanoyloxy)propyl] 2-methyloctanoate;2-methylheptane
PubChem CID168884742
Molecular FormulaC52H98N2O13S
Molecular Weight991.42 g/mol
Exact Mass990.68
IUPAC Name[2-[4-[3-(dimethylamino)propylsulfanylcarbonyl-(4-oxobutyl)amino]butanoyloxy]-3-formyloxypropyl] 2-methyloctanoate;[2-methoxy-3-(2-methylpropanoyloxy)propyl] 2-methyloctanoate;2-methylheptane
SMILESCCCCCC(C)C.CCCCCCC(C)C(=O)OCC(COC(=O)C(C)C)OC.CCCCCCC(C)C(=O)OCC(COC=O)OC(=O)CCCN(CCCC=O)C(=O)SCCCN(C)C
InChIInChI=1S/C27H48N2O8S.C17H32O5.C8H18/c1-5-6-7-8-13-23(2)26(33)36-21-24(20-35-22-31)37-25(32)14-11-17-29(16-9-10-18-30)27(34)38-19-12-15-28(3)4;1-6-7-8-9-10-14(4)17(19)22-12-15(20-5)11-21-16(18)13(2)3;1-4-5-6-7-8(2)3/h18,22-24H,5-17,19-21H2,1-4H3;13-15H,6-12H2,1-5H3;8H,4-7H2,1-3H3
InChIKeyZNOANDPRYCFBIY-UHFFFAOYSA-N
XLogP10.66
TPSA181.35 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds40
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500991.42
LogP ≤ 510.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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

2-[4-(dimethylamino)butanoyloxy]nonyl 2-methylhexadecanoate
CID 169320573
[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
[2-[2-[3-(dimethylamino)propylsulfanylcarbonyl-[2-[1,3-di(nonanoyloxy)propan-2-yloxy]-2-oxoethyl]amino]acetyl]oxy-3-heptanoyloxypropyl] nonanoate
CID 172522276
[2-[2-[3-(dimethylamino)propylsulfanylcarbonyl-[2-(1-formyloxy-3-hydroxypropan-2-yl)oxy-2-oxoethyl]amino]acetyl]oxy-3-propanoyloxypropyl] propanoate
CID 172587393
1,3-bis(2-methylpropanoyloxy)propan-2-yl 9-methyldecanoate
CID 167663886
[(4E,11E)-pentadeca-4,11-dien-8-yl] 6-[2-(dimethylamino)ethylsulfanylcarbonyl-(6-oxohexyl)amino]hexanoate
CID 174175157
[4-methyl-2-[4-[methyl-[4-[4-methyl-1-(2-methyloctanoyloxy)decan-2-yl]oxy-4-oxobutyl]amino]butanoyloxy]decyl] 2-methyloctanoate
CID 172587530
[3-[4-(dimethylamino)butanoyloxy]-2-tetradecanoyloxypropyl] tetradecanoate
CID 19361151
[(Z)-non-2-enyl] 6-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-hexadecan-8-yloxy-4-oxobutyl)amino]hexanoate;[(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]octanoate;[(Z)-non-2-enyl] 6-[2-(dimethylamino)ethylsulfanylcarbonyl-(5-oxo-5-pentadecan-8-yloxypentyl)amino]hexanoate;[(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-oxo-4-tridecan-7-yloxybutyl)amino]octanoate
CID 161048224
[(Z)-non-2-enyl] 4-[3-(diethylamino)propylsulfanylcarbonyl-(4-heptadecan-9-yloxy-4-oxobutyl)amino]butanoate;[(Z)-non-2-enyl] 4-[2-(dimethylamino)ethylsulfanylcarbonyl-[4-oxo-4-[(4E,11E)-pentadeca-4,11-dien-8-yl]oxybutyl]amino]butanoate;pentadecan-8-yl 4-[3-(diethylamino)propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate;pentadecan-8-yl 4-[3-(dimethylamino)propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate
CID 161077852
[(Z)-non-2-enyl] 4-[2-(dimethylamino)ethylsulfanylcarbonyl-[4-oxo-4-[(4E,11E)-pentadeca-4,11-dien-8-yl]oxybutyl]amino]butanoate;pentadecan-8-yl 4-[3-(diethylamino)propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate;pentadecan-8-yl 4-[3-(dimethylamino)propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate
CID 159320520
2-[4-(dimethylamino)butanoyloxy]pentadecyl 2-octyldecanoate
CID 169320474

Frequently Asked Questions

What is the IUPAC name of [2-[4-[3-(dimethylamino)propylsulfanylcarbonyl-(4-oxobutyl)amino]butanoyloxy]-3-formyloxypropyl] 2-methyloctanoate;[2-methoxy-3-(2-methylpropanoyloxy)propyl] 2-methyloctanoate;2-methylheptane?
The IUPAC name of [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) is [2-[4-[3-(dimethylamino)propylsulfanylcarbonyl-(4-oxobutyl)amino]butanoyloxy]-3-formyloxypropyl] 2-methyloctanoate;[2-methoxy-3-(2-methylpropanoyloxy)propyl] 2-methyloctanoate;2-methylheptane.
What is the SMILES notation for [2-[4-[3-(dimethylamino)propylsulfanylcarbonyl-(4-oxobutyl)amino]butanoyloxy]-3-formyloxypropyl] 2-methyloctanoate;[2-methoxy-3-(2-methylpropanoyloxy)propyl] 2-methyloctanoate;2-methylheptane?
The canonical SMILES for [2-[4-[3-(dimethylamino)propylsulfanylcarbonyl-(4-oxobutyl)amino]butanoyloxy]-3-formyloxypropyl] 2-methyloctanoate;[2-methoxy-3-(2-methylpropanoyloxy)propyl] 2-methyloctanoate;2-methylheptane is CCCCCC(C)C.CCCCCCC(C)C(=O)OCC(COC(=O)C(C)C)OC.CCCCCCC(C)C(=O)OCC(COC=O)OC(=O)CCCN(CCCC=O)C(=O)SCCCN(C)C.
What is the InChIKey of [2-[4-[3-(dimethylamino)propylsulfanylcarbonyl-(4-oxobutyl)amino]butanoyloxy]-3-formyloxypropyl] 2-methyloctanoate;[2-methoxy-3-(2-methylpropanoyloxy)propyl] 2-methyloctanoate;2-methylheptane?
The InChIKey is ZNOANDPRYCFBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48N2O8S.C17H32O5.C8H18/c1-5-6-7-8-13-23(2)26(33)36-21-24(20-35-22-31)37-25(32)14-11-17-29(16-9-10-18-30)27(34)38-19-12-15-28(3)4;1-6-7-8-9-10-14(4)17(19)22-12-15(20-5)11-21-16(18)13(2)3;1-4-5-6-7-8(2)3/h18,22-24H,5-17,19-21H2,1-4H3;13-15H,6-12H2,1-5H3;8H,4-7H2,1-3H3.
What are the key properties of [2-[4-[3-(dimethylamino)propylsulfanylcarbonyl-(4-oxobutyl)amino]butanoyloxy]-3-formyloxypropyl] 2-methyloctanoate;[2-methoxy-3-(2-methylpropanoyloxy)propyl] 2-methyloctanoate;2-methylheptane?
[2-[4-[3-(dimethylamino)propylsulfanylcarbonyl-(4-oxobutyl)amino]butanoyloxy]-3-formyloxypropyl] 2-methyloctanoate;[2-methoxy-3-(2-methylpropanoyloxy)propyl] 2-methyloctanoate;2-methylheptane has a molecular weight of 991.42 g/mol, XLogP of 10.66, 40 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[3-(dimethylamino)propylsulfanylcarbonyl-(4-oxobutyl)amino]butanoyloxy]-3-formyloxypropyl] 2-methyloctanoate;[2-methoxy-3-(2-methylpropanoyloxy)propyl] 2-methyloctanoate;2-methylheptane is sourced from PubChem (CID 168884742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).