ethyl 6-[[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-fluoro-5-hydroxy-2,3-dihydro-1H-indene-2-carboxylate

C37H47FN2O7Si — CID 167514689

IUPACethyl 6-[[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-fluoro-5-hydroxy-2,3-dihydro-1H-indene-2-carboxylate
SMILESCCOC(=O)C1Cc2cc(NC(=O)[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)N(C)C(=O)OC(C)(C)C)c(O)c(F)c2C1
InChIInChI=1S/C37H47FN2O7Si/c1-9-45-34(43)25-20-24-22-29(32(41)31(38)28(24)21-25)39-33(42)30(40(8)35(44)47-36(2,3)4)23-46-48(37(5,6)7,26-16-12-10-13-17-26)27-18-14-11-15-19-27/h10-19,22,25,30,41H,9,20-21,23H2,1-8H3,(H,39,42)/t25?,30-/m0/s1
InChIKeyCWYWEFDVTIGDDS-QNGSWNHHSA-N
MW678.87 g/mol
LogP5.56
Rot. Bonds10

About ethyl 6-[[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-fluoro-5-hydroxy-2,3-dihydro-1H-indene-2-carboxylate

ethyl 6-[[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-fluoro-5-hydroxy-2,3-dihydro-1H-indene-2-carboxylate (PubChem CID 167514689) has the molecular formula C37H47FN2O7Si and a molecular weight of 678.87 g/mol. Its IUPAC name is ethyl 6-[[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-fluoro-5-hydroxy-2,3-dihydro-1H-indene-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-fluoro-5-hydroxy-2,3-dihydro-1H-indene-2-carboxylate
PubChem CID167514689
Molecular FormulaC37H47FN2O7Si
Molecular Weight678.87 g/mol
Exact Mass678.31
IUPAC Nameethyl 6-[[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-fluoro-5-hydroxy-2,3-dihydro-1H-indene-2-carboxylate
SMILESCCOC(=O)C1Cc2cc(NC(=O)[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)N(C)C(=O)OC(C)(C)C)c(O)c(F)c2C1
InChIInChI=1S/C37H47FN2O7Si/c1-9-45-34(43)25-20-24-22-29(32(41)31(38)28(24)21-25)39-33(42)30(40(8)35(44)47-36(2,3)4)23-46-48(37(5,6)7,26-16-12-10-13-17-26)27-18-14-11-15-19-27/h10-19,22,25,30,41H,9,20-21,23H2,1-8H3,(H,39,42)/t25?,30-/m0/s1
InChIKeyCWYWEFDVTIGDDS-QNGSWNHHSA-N
XLogP5.56
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.87
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze ethyl 6-[[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-fluoro-5-hydroxy-2,3-dihydro-1H-indene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-fluoro-5-hydroxy-2,3-dihydro-1H-indene-2-carboxylate?
The IUPAC name of ethyl 6-[[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-fluoro-5-hydroxy-2,3-dihydro-1H-indene-2-carboxylate (CID 167514689) is ethyl 6-[[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-fluoro-5-hydroxy-2,3-dihydro-1H-indene-2-carboxylate.
What is the SMILES notation for ethyl 6-[[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-fluoro-5-hydroxy-2,3-dihydro-1H-indene-2-carboxylate?
The canonical SMILES for ethyl 6-[[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-fluoro-5-hydroxy-2,3-dihydro-1H-indene-2-carboxylate is CCOC(=O)C1Cc2cc(NC(=O)[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)N(C)C(=O)OC(C)(C)C)c(O)c(F)c2C1.
What is the InChIKey of ethyl 6-[[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-fluoro-5-hydroxy-2,3-dihydro-1H-indene-2-carboxylate?
The InChIKey is CWYWEFDVTIGDDS-QNGSWNHHSA-N. The full InChI is InChI=1S/C37H47FN2O7Si/c1-9-45-34(43)25-20-24-22-29(32(41)31(38)28(24)21-25)39-33(42)30(40(8)35(44)47-36(2,3)4)23-46-48(37(5,6)7,26-16-12-10-13-17-26)27-18-14-11-15-19-27/h10-19,22,25,30,41H,9,20-21,23H2,1-8H3,(H,39,42)/t25?,30-/m0/s1.
What are the key properties of ethyl 6-[[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-fluoro-5-hydroxy-2,3-dihydro-1H-indene-2-carboxylate?
ethyl 6-[[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-fluoro-5-hydroxy-2,3-dihydro-1H-indene-2-carboxylate has a molecular weight of 678.87 g/mol, XLogP of 5.56, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-fluoro-5-hydroxy-2,3-dihydro-1H-indene-2-carboxylate is sourced from PubChem (CID 167514689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).