1-O-(2-aminoethyl) 7-O-ethyl 6-(2-aminopropan-2-yl)-2-[2-(3-methoxy-3-oxopropyl)sulfanyl-2-methylpropyl]-2,3,3,4,4,6-hexamethylheptanedioate

C28H54N2O6S — CID 143767433

IUPAC1-O-(2-aminoethyl) 7-O-ethyl 6-(2-aminopropan-2-yl)-2-[2-(3-methoxy-3-oxopropyl)sulfanyl-2-methylpropyl]-2,3,3,4,4,6-hexamethylheptanedioate
SMILESCCOC(=O)C(C)(CC(C)(C)C(C)(C)C(C)(CC(C)(C)SCCC(=O)OC)C(=O)OCCN)C(C)(C)N
InChIInChI=1S/C28H54N2O6S/c1-13-35-22(33)28(11,26(8,9)30)18-23(2,3)25(6,7)27(10,21(32)36-16-15-29)19-24(4,5)37-17-14-20(31)34-12/h13-19,29-30H2,1-12H3
InChIKeyCVAMMKLQZRVYMI-UHFFFAOYSA-N
MW546.82 g/mol
LogP4.71
Rot. Bonds16

About 1-O-(2-aminoethyl) 7-O-ethyl 6-(2-aminopropan-2-yl)-2-[2-(3-methoxy-3-oxopropyl)sulfanyl-2-methylpropyl]-2,3,3,4,4,6-hexamethylheptanedioate

1-O-(2-aminoethyl) 7-O-ethyl 6-(2-aminopropan-2-yl)-2-[2-(3-methoxy-3-oxopropyl)sulfanyl-2-methylpropyl]-2,3,3,4,4,6-hexamethylheptanedioate (PubChem CID 143767433) has the molecular formula C28H54N2O6S and a molecular weight of 546.82 g/mol. Its IUPAC name is 1-O-(2-aminoethyl) 7-O-ethyl 6-(2-aminopropan-2-yl)-2-[2-(3-methoxy-3-oxopropyl)sulfanyl-2-methylpropyl]-2,3,3,4,4,6-hexamethylheptanedioate.

Molecular Properties

Compound Name1-O-(2-aminoethyl) 7-O-ethyl 6-(2-aminopropan-2-yl)-2-[2-(3-methoxy-3-oxopropyl)sulfanyl-2-methylpropyl]-2,3,3,4,4,6-hexamethylheptanedioate
PubChem CID143767433
Molecular FormulaC28H54N2O6S
Molecular Weight546.82 g/mol
Exact Mass546.37
IUPAC Name1-O-(2-aminoethyl) 7-O-ethyl 6-(2-aminopropan-2-yl)-2-[2-(3-methoxy-3-oxopropyl)sulfanyl-2-methylpropyl]-2,3,3,4,4,6-hexamethylheptanedioate
SMILESCCOC(=O)C(C)(CC(C)(C)C(C)(C)C(C)(CC(C)(C)SCCC(=O)OC)C(=O)OCCN)C(C)(C)N
InChIInChI=1S/C28H54N2O6S/c1-13-35-22(33)28(11,26(8,9)30)18-23(2,3)25(6,7)27(10,21(32)36-16-15-29)19-24(4,5)37-17-14-20(31)34-12/h13-19,29-30H2,1-12H3
InChIKeyCVAMMKLQZRVYMI-UHFFFAOYSA-N
XLogP4.71
TPSA130.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.82
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-O-(2-aminoethyl) 7-O-ethyl 6-(2-aminopropan-2-yl)-2-[2-(3-methoxy-3-oxopropyl)sulfanyl-2-methylpropyl]-2,3,3,4,4,6-hexamethylheptanedioate with MolForge

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

Launch Full Analysis

Related Compounds

3-(4-methoxycarbonyl-2,4,5,5-tetramethylheptan-2-yl)sulfanylpropanethioic S-acid
CID 118153099
4-O-[2-[2-(2-aminopropan-2-yl)-2,4,4-trimethylpentanoyl]oxyethyl] 1-O-methyl butanedioate
CID 163816956
methyl 3-methyl-3-propylsulfanylbutanoate
CID 88577551
3-O-(2-aminoethyl) 1-O-methyl propanedioate
CID 57313021
methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 100910535
methyl 3-(1-amino-2,2-dimethylpropyl)sulfanylpropanoate
CID 169211921
2-hydroxyethyl 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate
CID 123562825
ethyl 3-[(3-methoxy-3-oxopropyl)amino]-3-methylbutanoate
CID 177138587
methyl 3-aminosulfanylpropanoate;hydrochloride
CID 174517210
methyl 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoate;hydrochloride
CID 172915982
4-O-ethyl 1-O-methyl butanedioate
CID 522068
methyl 3-(1-ethoxyethylideneamino)oxypropanoate
CID 71331645

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-aminoethyl) 7-O-ethyl 6-(2-aminopropan-2-yl)-2-[2-(3-methoxy-3-oxopropyl)sulfanyl-2-methylpropyl]-2,3,3,4,4,6-hexamethylheptanedioate?
The IUPAC name of 1-O-(2-aminoethyl) 7-O-ethyl 6-(2-aminopropan-2-yl)-2-[2-(3-methoxy-3-oxopropyl)sulfanyl-2-methylpropyl]-2,3,3,4,4,6-hexamethylheptanedioate (CID 143767433) is 1-O-(2-aminoethyl) 7-O-ethyl 6-(2-aminopropan-2-yl)-2-[2-(3-methoxy-3-oxopropyl)sulfanyl-2-methylpropyl]-2,3,3,4,4,6-hexamethylheptanedioate.
What is the SMILES notation for 1-O-(2-aminoethyl) 7-O-ethyl 6-(2-aminopropan-2-yl)-2-[2-(3-methoxy-3-oxopropyl)sulfanyl-2-methylpropyl]-2,3,3,4,4,6-hexamethylheptanedioate?
The canonical SMILES for 1-O-(2-aminoethyl) 7-O-ethyl 6-(2-aminopropan-2-yl)-2-[2-(3-methoxy-3-oxopropyl)sulfanyl-2-methylpropyl]-2,3,3,4,4,6-hexamethylheptanedioate is CCOC(=O)C(C)(CC(C)(C)C(C)(C)C(C)(CC(C)(C)SCCC(=O)OC)C(=O)OCCN)C(C)(C)N.
What is the InChIKey of 1-O-(2-aminoethyl) 7-O-ethyl 6-(2-aminopropan-2-yl)-2-[2-(3-methoxy-3-oxopropyl)sulfanyl-2-methylpropyl]-2,3,3,4,4,6-hexamethylheptanedioate?
The InChIKey is CVAMMKLQZRVYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54N2O6S/c1-13-35-22(33)28(11,26(8,9)30)18-23(2,3)25(6,7)27(10,21(32)36-16-15-29)19-24(4,5)37-17-14-20(31)34-12/h13-19,29-30H2,1-12H3.
What are the key properties of 1-O-(2-aminoethyl) 7-O-ethyl 6-(2-aminopropan-2-yl)-2-[2-(3-methoxy-3-oxopropyl)sulfanyl-2-methylpropyl]-2,3,3,4,4,6-hexamethylheptanedioate?
1-O-(2-aminoethyl) 7-O-ethyl 6-(2-aminopropan-2-yl)-2-[2-(3-methoxy-3-oxopropyl)sulfanyl-2-methylpropyl]-2,3,3,4,4,6-hexamethylheptanedioate has a molecular weight of 546.82 g/mol, XLogP of 4.71, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-aminoethyl) 7-O-ethyl 6-(2-aminopropan-2-yl)-2-[2-(3-methoxy-3-oxopropyl)sulfanyl-2-methylpropyl]-2,3,3,4,4,6-hexamethylheptanedioate is sourced from PubChem (CID 143767433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).