tert-butyl (2S)-5,6-dimethoxy-3-oxo-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]-1H-indene-2-carboxylate

C32H34N2O9 — CID 166446240

IUPACtert-butyl (2S)-5,6-dimethoxy-3-oxo-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]-1H-indene-2-carboxylate
SMILESCOc1cc2c(cc1OC)C(=O)[C@@](C(=O)OC(C)(C)C)(N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C2
InChIInChI=1S/C32H34N2O9/c1-31(2,3)43-28(36)32(18-23-16-25(39-4)26(40-5)17-24(23)27(32)35)34(30(38)42-20-22-14-10-7-11-15-22)33-29(37)41-19-21-12-8-6-9-13-21/h6-17H,18-20H2,1-5H3,(H,33,37)/t32-/m0/s1
InChIKeyMAZYEBLERHUKBP-YTTGMZPUSA-N
MW590.63 g/mol
LogP5.00
Rot. Bonds8

About tert-butyl (2S)-5,6-dimethoxy-3-oxo-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]-1H-indene-2-carboxylate

tert-butyl (2S)-5,6-dimethoxy-3-oxo-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]-1H-indene-2-carboxylate (PubChem CID 166446240) has the molecular formula C32H34N2O9 and a molecular weight of 590.63 g/mol. Its IUPAC name is tert-butyl (2S)-5,6-dimethoxy-3-oxo-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]-1H-indene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-5,6-dimethoxy-3-oxo-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]-1H-indene-2-carboxylate
PubChem CID166446240
Molecular FormulaC32H34N2O9
Molecular Weight590.63 g/mol
Exact Mass590.23
IUPAC Nametert-butyl (2S)-5,6-dimethoxy-3-oxo-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]-1H-indene-2-carboxylate
SMILESCOc1cc2c(cc1OC)C(=O)[C@@](C(=O)OC(C)(C)C)(N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C2
InChIInChI=1S/C32H34N2O9/c1-31(2,3)43-28(36)32(18-23-16-25(39-4)26(40-5)17-24(23)27(32)35)34(30(38)42-20-22-14-10-7-11-15-22)33-29(37)41-19-21-12-8-6-9-13-21/h6-17H,18-20H2,1-5H3,(H,33,37)/t32-/m0/s1
InChIKeyMAZYEBLERHUKBP-YTTGMZPUSA-N
XLogP5.00
TPSA129.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.63
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-5,6-dimethoxy-3-oxo-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]-1H-indene-2-carboxylate?
The IUPAC name of tert-butyl (2S)-5,6-dimethoxy-3-oxo-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]-1H-indene-2-carboxylate (CID 166446240) is tert-butyl (2S)-5,6-dimethoxy-3-oxo-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]-1H-indene-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-5,6-dimethoxy-3-oxo-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]-1H-indene-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-5,6-dimethoxy-3-oxo-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]-1H-indene-2-carboxylate is COc1cc2c(cc1OC)C(=O)[C@@](C(=O)OC(C)(C)C)(N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C2.
What is the InChIKey of tert-butyl (2S)-5,6-dimethoxy-3-oxo-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]-1H-indene-2-carboxylate?
The InChIKey is MAZYEBLERHUKBP-YTTGMZPUSA-N. The full InChI is InChI=1S/C32H34N2O9/c1-31(2,3)43-28(36)32(18-23-16-25(39-4)26(40-5)17-24(23)27(32)35)34(30(38)42-20-22-14-10-7-11-15-22)33-29(37)41-19-21-12-8-6-9-13-21/h6-17H,18-20H2,1-5H3,(H,33,37)/t32-/m0/s1.
What are the key properties of tert-butyl (2S)-5,6-dimethoxy-3-oxo-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]-1H-indene-2-carboxylate?
tert-butyl (2S)-5,6-dimethoxy-3-oxo-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]-1H-indene-2-carboxylate has a molecular weight of 590.63 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-5,6-dimethoxy-3-oxo-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]-1H-indene-2-carboxylate is sourced from PubChem (CID 166446240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).