4-[[(2S,4aR,5R,6R,8aR)-6-[(5R,7aR)-7a-[(1R)-2-[2-(dimethylamino)ethyl-(1,3-thiazol-2-ylmethyl)amino]-1-hydroxyethyl]-5-methyl-2-oxo-3-propan-2-yl-1,4,6,7-tetrahydroinden-5-yl]-1,1,4a,6-tetramethyl-5-propyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

C46H75N3O6S — CID 134260061

IUPAC4-[[(2S,4aR,5R,6R,8aR)-6-[(5R,7aR)-7a-[(1R)-2-[2-(dimethylamino)ethyl-(1,3-thiazol-2-ylmethyl)amino]-1-hydroxyethyl]-5-methyl-2-oxo-3-propan-2-yl-1,4,6,7-tetrahydroinden-5-yl]-1,1,4a,6-tetramethyl-5-propyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
SMILESCCC[C@@H]1[C@@]2(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]2CC[C@@]1(C)[C@]1(C)CC[C@@]2([C@@H](O)CN(CCN(C)C)Cc3nccs3)CC(=O)C(C(C)C)=C2C1
InChIInChI=1S/C46H75N3O6S/c1-13-14-34-44(9)17-16-36(55-38(52)27-41(4,5)40(53)54)42(6,7)33(44)15-18-45(34,10)43(8)19-20-46(26-32(50)39(30(2)3)31(46)25-43)35(51)28-49(23-22-48(11)12)29-37-47-21-24-56-37/h21,24,30,33-36,51H,13-20,22-23,25-29H2,1-12H3,(H,53,54)/t33-,34+,35-,36-,43+,44-,45+,46+/m0/s1
InChIKeyVKXUVFRNMIGVJJ-QMFYFTESSA-N
MW798.19 g/mol
LogP9.04
Rot. Bonds16

About 4-[[(2S,4aR,5R,6R,8aR)-6-[(5R,7aR)-7a-[(1R)-2-[2-(dimethylamino)ethyl-(1,3-thiazol-2-ylmethyl)amino]-1-hydroxyethyl]-5-methyl-2-oxo-3-propan-2-yl-1,4,6,7-tetrahydroinden-5-yl]-1,1,4a,6-tetramethyl-5-propyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

4-[[(2S,4aR,5R,6R,8aR)-6-[(5R,7aR)-7a-[(1R)-2-[2-(dimethylamino)ethyl-(1,3-thiazol-2-ylmethyl)amino]-1-hydroxyethyl]-5-methyl-2-oxo-3-propan-2-yl-1,4,6,7-tetrahydroinden-5-yl]-1,1,4a,6-tetramethyl-5-propyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 134260061) has the molecular formula C46H75N3O6S and a molecular weight of 798.19 g/mol. Its IUPAC name is 4-[[(2S,4aR,5R,6R,8aR)-6-[(5R,7aR)-7a-[(1R)-2-[2-(dimethylamino)ethyl-(1,3-thiazol-2-ylmethyl)amino]-1-hydroxyethyl]-5-methyl-2-oxo-3-propan-2-yl-1,4,6,7-tetrahydroinden-5-yl]-1,1,4a,6-tetramethyl-5-propyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(2S,4aR,5R,6R,8aR)-6-[(5R,7aR)-7a-[(1R)-2-[2-(dimethylamino)ethyl-(1,3-thiazol-2-ylmethyl)amino]-1-hydroxyethyl]-5-methyl-2-oxo-3-propan-2-yl-1,4,6,7-tetrahydroinden-5-yl]-1,1,4a,6-tetramethyl-5-propyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
PubChem CID134260061
Molecular FormulaC46H75N3O6S
Molecular Weight798.19 g/mol
Exact Mass797.54
IUPAC Name4-[[(2S,4aR,5R,6R,8aR)-6-[(5R,7aR)-7a-[(1R)-2-[2-(dimethylamino)ethyl-(1,3-thiazol-2-ylmethyl)amino]-1-hydroxyethyl]-5-methyl-2-oxo-3-propan-2-yl-1,4,6,7-tetrahydroinden-5-yl]-1,1,4a,6-tetramethyl-5-propyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
SMILESCCC[C@@H]1[C@@]2(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]2CC[C@@]1(C)[C@]1(C)CC[C@@]2([C@@H](O)CN(CCN(C)C)Cc3nccs3)CC(=O)C(C(C)C)=C2C1
InChIInChI=1S/C46H75N3O6S/c1-13-14-34-44(9)17-16-36(55-38(52)27-41(4,5)40(53)54)42(6,7)33(44)15-18-45(34,10)43(8)19-20-46(26-32(50)39(30(2)3)31(46)25-43)35(51)28-49(23-22-48(11)12)29-37-47-21-24-56-37/h21,24,30,33-36,51H,13-20,22-23,25-29H2,1-12H3,(H,53,54)/t33-,34+,35-,36-,43+,44-,45+,46+/m0/s1
InChIKeyVKXUVFRNMIGVJJ-QMFYFTESSA-N
XLogP9.04
TPSA120.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.19
LogP ≤ 59.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[[(2S,4aR,5R,6R,8aR)-6-[(5R,7aR)-7a-[(1R)-2-[2-(dimethylamino)ethyl-(1,3-thiazol-2-ylmethyl)amino]-1-hydroxyethyl]-5-methyl-2-oxo-3-propan-2-yl-1,4,6,7-tetrahydroinden-5-yl]-1,1,4a,6-tetramethyl-5-propyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4aR,5R,6R,8aR)-6-[(5R,7aR)-7a-[(1R)-2-[2-(dimethylamino)ethyl-(1,3-thiazol-2-ylmethyl)amino]-1-hydroxyethyl]-5-methyl-2-oxo-3-propan-2-yl-1,4,6,7-tetrahydroinden-5-yl]-1,1,4a,6-tetramethyl-5-propyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[[(2S,4aR,5R,6R,8aR)-6-[(5R,7aR)-7a-[(1R)-2-[2-(dimethylamino)ethyl-(1,3-thiazol-2-ylmethyl)amino]-1-hydroxyethyl]-5-methyl-2-oxo-3-propan-2-yl-1,4,6,7-tetrahydroinden-5-yl]-1,1,4a,6-tetramethyl-5-propyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (CID 134260061) is 4-[[(2S,4aR,5R,6R,8aR)-6-[(5R,7aR)-7a-[(1R)-2-[2-(dimethylamino)ethyl-(1,3-thiazol-2-ylmethyl)amino]-1-hydroxyethyl]-5-methyl-2-oxo-3-propan-2-yl-1,4,6,7-tetrahydroinden-5-yl]-1,1,4a,6-tetramethyl-5-propyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(2S,4aR,5R,6R,8aR)-6-[(5R,7aR)-7a-[(1R)-2-[2-(dimethylamino)ethyl-(1,3-thiazol-2-ylmethyl)amino]-1-hydroxyethyl]-5-methyl-2-oxo-3-propan-2-yl-1,4,6,7-tetrahydroinden-5-yl]-1,1,4a,6-tetramethyl-5-propyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[[(2S,4aR,5R,6R,8aR)-6-[(5R,7aR)-7a-[(1R)-2-[2-(dimethylamino)ethyl-(1,3-thiazol-2-ylmethyl)amino]-1-hydroxyethyl]-5-methyl-2-oxo-3-propan-2-yl-1,4,6,7-tetrahydroinden-5-yl]-1,1,4a,6-tetramethyl-5-propyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is CCC[C@@H]1[C@@]2(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]2CC[C@@]1(C)[C@]1(C)CC[C@@]2([C@@H](O)CN(CCN(C)C)Cc3nccs3)CC(=O)C(C(C)C)=C2C1.
What is the InChIKey of 4-[[(2S,4aR,5R,6R,8aR)-6-[(5R,7aR)-7a-[(1R)-2-[2-(dimethylamino)ethyl-(1,3-thiazol-2-ylmethyl)amino]-1-hydroxyethyl]-5-methyl-2-oxo-3-propan-2-yl-1,4,6,7-tetrahydroinden-5-yl]-1,1,4a,6-tetramethyl-5-propyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is VKXUVFRNMIGVJJ-QMFYFTESSA-N. The full InChI is InChI=1S/C46H75N3O6S/c1-13-14-34-44(9)17-16-36(55-38(52)27-41(4,5)40(53)54)42(6,7)33(44)15-18-45(34,10)43(8)19-20-46(26-32(50)39(30(2)3)31(46)25-43)35(51)28-49(23-22-48(11)12)29-37-47-21-24-56-37/h21,24,30,33-36,51H,13-20,22-23,25-29H2,1-12H3,(H,53,54)/t33-,34+,35-,36-,43+,44-,45+,46+/m0/s1.
What are the key properties of 4-[[(2S,4aR,5R,6R,8aR)-6-[(5R,7aR)-7a-[(1R)-2-[2-(dimethylamino)ethyl-(1,3-thiazol-2-ylmethyl)amino]-1-hydroxyethyl]-5-methyl-2-oxo-3-propan-2-yl-1,4,6,7-tetrahydroinden-5-yl]-1,1,4a,6-tetramethyl-5-propyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?
4-[[(2S,4aR,5R,6R,8aR)-6-[(5R,7aR)-7a-[(1R)-2-[2-(dimethylamino)ethyl-(1,3-thiazol-2-ylmethyl)amino]-1-hydroxyethyl]-5-methyl-2-oxo-3-propan-2-yl-1,4,6,7-tetrahydroinden-5-yl]-1,1,4a,6-tetramethyl-5-propyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 798.19 g/mol, XLogP of 9.04, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,4aR,5R,6R,8aR)-6-[(5R,7aR)-7a-[(1R)-2-[2-(dimethylamino)ethyl-(1,3-thiazol-2-ylmethyl)amino]-1-hydroxyethyl]-5-methyl-2-oxo-3-propan-2-yl-1,4,6,7-tetrahydroinden-5-yl]-1,1,4a,6-tetramethyl-5-propyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 134260061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).