4-[[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]amino]-4-oxobutanoic acid

C20H26N2O5S — CID 11866186

IUPAC4-[[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]amino]-4-oxobutanoic acid
SMILESC[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)Cc3sc(NC(=O)CCC(=O)O)nc3[C@@H](C)[C@H]21
InChIInChI=1S/C20H26N2O5S/c1-9-11-6-7-20(3)8-12-16(10(2)15(20)17(11)27-18(9)26)22-19(28-12)21-13(23)4-5-14(24)25/h9-11,15,17H,4-8H2,1-3H3,(H,24,25)(H,21,22,23)/t9-,10-,11-,15+,17-,20-/m0/s1
InChIKeyCPVSQKDGPMORNJ-GIIYFWHKSA-N
MW406.50 g/mol
LogP3.20
Rot. Bonds4

About 4-[[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]amino]-4-oxobutanoic acid

4-[[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]amino]-4-oxobutanoic acid (PubChem CID 11866186) has the molecular formula C20H26N2O5S and a molecular weight of 406.50 g/mol. Its IUPAC name is 4-[[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]amino]-4-oxobutanoic acid
PubChem CID11866186
Molecular FormulaC20H26N2O5S
Molecular Weight406.50 g/mol
Exact Mass406.16
IUPAC Name4-[[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]amino]-4-oxobutanoic acid
SMILESC[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)Cc3sc(NC(=O)CCC(=O)O)nc3[C@@H](C)[C@H]21
InChIInChI=1S/C20H26N2O5S/c1-9-11-6-7-20(3)8-12-16(10(2)15(20)17(11)27-18(9)26)22-19(28-12)21-13(23)4-5-14(24)25/h9-11,15,17H,4-8H2,1-3H3,(H,24,25)(H,21,22,23)/t9-,10-,11-,15+,17-,20-/m0/s1
InChIKeyCPVSQKDGPMORNJ-GIIYFWHKSA-N
XLogP3.20
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]amino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]amino]-4-oxobutanoic acid (CID 11866186) is 4-[[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]amino]-4-oxobutanoic acid is C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)Cc3sc(NC(=O)CCC(=O)O)nc3[C@@H](C)[C@H]21.
What is the InChIKey of 4-[[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]amino]-4-oxobutanoic acid?
The InChIKey is CPVSQKDGPMORNJ-GIIYFWHKSA-N. The full InChI is InChI=1S/C20H26N2O5S/c1-9-11-6-7-20(3)8-12-16(10(2)15(20)17(11)27-18(9)26)22-19(28-12)21-13(23)4-5-14(24)25/h9-11,15,17H,4-8H2,1-3H3,(H,24,25)(H,21,22,23)/t9-,10-,11-,15+,17-,20-/m0/s1.
What are the key properties of 4-[[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]amino]-4-oxobutanoic acid?
4-[[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]amino]-4-oxobutanoic acid has a molecular weight of 406.50 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 11866186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).