2-[[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]-3-[2-[[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl]sulfanylpropanoic acid

C33H49N3O8S — CID 72943849

IUPAC2-[[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]-3-[2-[[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl]sulfanylpropanoic acid
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSCC(Nc2c(NCCN(C)C)c(=O)c2=O)C(=O)O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C33H49N3O8S/c1-8-31(4)15-22(32(5)18(2)9-11-33(19(3)29(31)41)12-10-21(37)28(32)33)44-23(38)17-45-16-20(30(42)43)35-25-24(26(39)27(25)40)34-13-14-36(6)7/h8,18-20,22,28-29,34-35,41H,1,9-17H2,2-7H3,(H,42,43)/t18-,19+,20?,22-,28+,29+,31-,32+,33+/m1/s1
InChIKeyZEFOTJXYHWUWMY-KJJUOSESSA-N
MW647.84 g/mol
LogP2.76
Rot. Bonds13

About 2-[[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]-3-[2-[[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl]sulfanylpropanoic acid

2-[[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]-3-[2-[[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 72943849) has the molecular formula C33H49N3O8S and a molecular weight of 647.84 g/mol. Its IUPAC name is 2-[[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]-3-[2-[[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]-3-[2-[[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl]sulfanylpropanoic acid
PubChem CID72943849
Molecular FormulaC33H49N3O8S
Molecular Weight647.84 g/mol
Exact Mass647.32
IUPAC Name2-[[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]-3-[2-[[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl]sulfanylpropanoic acid
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSCC(Nc2c(NCCN(C)C)c(=O)c2=O)C(=O)O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C33H49N3O8S/c1-8-31(4)15-22(32(5)18(2)9-11-33(19(3)29(31)41)12-10-21(37)28(32)33)44-23(38)17-45-16-20(30(42)43)35-25-24(26(39)27(25)40)34-13-14-36(6)7/h8,18-20,22,28-29,34-35,41H,1,9-17H2,2-7H3,(H,42,43)/t18-,19+,20?,22-,28+,29+,31-,32+,33+/m1/s1
InChIKeyZEFOTJXYHWUWMY-KJJUOSESSA-N
XLogP2.76
TPSA162.34 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.84
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]-3-[2-[[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl]sulfanylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]-3-[2-[[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of 2-[[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]-3-[2-[[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl]sulfanylpropanoic acid (CID 72943849) is 2-[[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]-3-[2-[[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]-3-[2-[[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]-3-[2-[[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl]sulfanylpropanoic acid is C=C[C@]1(C)C[C@@H](OC(=O)CSCC(Nc2c(NCCN(C)C)c(=O)c2=O)C(=O)O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O.
What is the InChIKey of 2-[[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]-3-[2-[[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is ZEFOTJXYHWUWMY-KJJUOSESSA-N. The full InChI is InChI=1S/C33H49N3O8S/c1-8-31(4)15-22(32(5)18(2)9-11-33(19(3)29(31)41)12-10-21(37)28(32)33)44-23(38)17-45-16-20(30(42)43)35-25-24(26(39)27(25)40)34-13-14-36(6)7/h8,18-20,22,28-29,34-35,41H,1,9-17H2,2-7H3,(H,42,43)/t18-,19+,20?,22-,28+,29+,31-,32+,33+/m1/s1.
What are the key properties of 2-[[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]-3-[2-[[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl]sulfanylpropanoic acid?
2-[[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]-3-[2-[[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 647.84 g/mol, XLogP of 2.76, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]-3-[2-[[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 72943849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).