tert-butyl 2-[[2-[[6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoate

C36H46N2O13 — CID 4979472

About tert-butyl 2-[[2-[[6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoate

tert-butyl 2-[[2-[[6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoate (PubChem CID 4979472) has the molecular formula C36H46N2O13 and a molecular weight of 714.77 g/mol. Its IUPAC name is tert-butyl 2-[[2-[[6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[[6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoate
• PubChem CID: 4979472
• Molecular Formula: C36H46N2O13
• Molecular Weight: 714.77 g/mol
• Exact Mass: 714.30
• IUPAC Name: tert-butyl 2-[[2-[[6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoate
• SMILES: CC(C)CC(NC(=O)C(NC(=O)C1OC(Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)C(O)C(O)C1O)C(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C36H46N2O13/c1-16(2)13-19(34(47)51-36(5,6)7)37-32(45)25(17(3)4)38-33(46)31-29(43)28(42)30(44)35(50-31)49-23-15-22-24(27(41)26(23)40)20(39)14-21(48-22)18-11-9-8-10-12-18/h8-12,14-17,19,25,28-31,35,40-44H,13H2,1-7H3,(H,37,45)(H,38,46)
• InChIKey: GOOFZOQDLIMARN-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 234.32 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	714.77
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[[6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoate?

The IUPAC name of tert-butyl 2-[[2-[[6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoate (CID 4979472) is tert-butyl 2-[[2-[[6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoate.

What is the SMILES notation for tert-butyl 2-[[2-[[6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoate?

The canonical SMILES for tert-butyl 2-[[2-[[6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoate is CC(C)CC(NC(=O)C(NC(=O)C1OC(Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)C(O)C(O)C1O)C(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[[2-[[6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoate?

The InChIKey is GOOFZOQDLIMARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N2O13/c1-16(2)13-19(34(47)51-36(5,6)7)37-32(45)25(17(3)4)38-33(46)31-29(43)28(42)30(44)35(50-31)49-23-15-22-24(27(41)26(23)40)20(39)14-21(48-22)18-11-9-8-10-12-18/h8-12,14-17,19,25,28-31,35,40-44H,13H2,1-7H3,(H,37,45)(H,38,46).

What are the key properties of tert-butyl 2-[[2-[[6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoate?

tert-butyl 2-[[2-[[6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoate has a molecular weight of 714.77 g/mol, XLogP of 2.07, 11 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-[[6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 4979472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).