tert-butyl (2R)-2-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluoro-6-hydroxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydroindole-1-carboxylate

C25H37FN4O8S — CID 168884308

IUPACtert-butyl (2R)-2-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluoro-6-hydroxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydroindole-1-carboxylate
SMILESCCCCN(C[C@H]1Cc2c(cc(O)c(N3CC(=O)NS3(=O)=O)c2F)N1C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C25H37FN4O8S/c1-8-9-10-28(22(33)37-24(2,3)4)13-15-11-16-17(30(15)23(34)38-25(5,6)7)12-18(31)21(20(16)26)29-14-19(32)27-39(29,35)36/h12,15,31H,8-11,13-14H2,1-7H3,(H,27,32)/t15-/m1/s1
InChIKeyYHPINBPXHWMFKA-OAHLLOKOSA-N
MW572.66 g/mol
LogP3.42
Rot. Bonds6

About tert-butyl (2R)-2-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluoro-6-hydroxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydroindole-1-carboxylate

tert-butyl (2R)-2-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluoro-6-hydroxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydroindole-1-carboxylate (PubChem CID 168884308) has the molecular formula C25H37FN4O8S and a molecular weight of 572.66 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluoro-6-hydroxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluoro-6-hydroxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydroindole-1-carboxylate
PubChem CID168884308
Molecular FormulaC25H37FN4O8S
Molecular Weight572.66 g/mol
Exact Mass572.23
IUPAC Nametert-butyl (2R)-2-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluoro-6-hydroxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydroindole-1-carboxylate
SMILESCCCCN(C[C@H]1Cc2c(cc(O)c(N3CC(=O)NS3(=O)=O)c2F)N1C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C25H37FN4O8S/c1-8-9-10-28(22(33)37-24(2,3)4)13-15-11-16-17(30(15)23(34)38-25(5,6)7)12-18(31)21(20(16)26)29-14-19(32)27-39(29,35)36/h12,15,31H,8-11,13-14H2,1-7H3,(H,27,32)/t15-/m1/s1
InChIKeyYHPINBPXHWMFKA-OAHLLOKOSA-N
XLogP3.42
TPSA145.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.66
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2R)-2-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluoro-6-hydroxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydroindole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluoro-6-hydroxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluoro-6-hydroxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydroindole-1-carboxylate (CID 168884308) is tert-butyl (2R)-2-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluoro-6-hydroxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluoro-6-hydroxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluoro-6-hydroxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydroindole-1-carboxylate is CCCCN(C[C@H]1Cc2c(cc(O)c(N3CC(=O)NS3(=O)=O)c2F)N1C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluoro-6-hydroxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydroindole-1-carboxylate?
The InChIKey is YHPINBPXHWMFKA-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H37FN4O8S/c1-8-9-10-28(22(33)37-24(2,3)4)13-15-11-16-17(30(15)23(34)38-25(5,6)7)12-18(31)21(20(16)26)29-14-19(32)27-39(29,35)36/h12,15,31H,8-11,13-14H2,1-7H3,(H,27,32)/t15-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluoro-6-hydroxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydroindole-1-carboxylate?
tert-butyl (2R)-2-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluoro-6-hydroxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydroindole-1-carboxylate has a molecular weight of 572.66 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluoro-6-hydroxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 168884308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).