[3-(3,6-dihydroxy-2,4-dimethylphenyl)-3-methylbutyl] (2S)-3-(1-formylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C30H38N2O7 — CID 10768745

About [3-(3,6-dihydroxy-2,4-dimethylphenyl)-3-methylbutyl] (2S)-3-(1-formylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

[3-(3,6-dihydroxy-2,4-dimethylphenyl)-3-methylbutyl] (2S)-3-(1-formylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 10768745) has the molecular formula C30H38N2O7 and a molecular weight of 538.64 g/mol. Its IUPAC name is [3-(3,6-dihydroxy-2,4-dimethylphenyl)-3-methylbutyl] (2S)-3-(1-formylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: [3-(3,6-dihydroxy-2,4-dimethylphenyl)-3-methylbutyl] (2S)-3-(1-formylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 10768745
• Molecular Formula: C30H38N2O7
• Molecular Weight: 538.64 g/mol
• Exact Mass: 538.27
• IUPAC Name: [3-(3,6-dihydroxy-2,4-dimethylphenyl)-3-methylbutyl] (2S)-3-(1-formylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: Cc1cc(O)c(C(C)(C)CCOC(=O)[C@H](Cc2cn(C=O)c3ccccc23)NC(=O)OC(C)(C)C)c(C)c1O
• InChI: InChI=1S/C30H38N2O7/c1-18-14-24(34)25(19(2)26(18)35)30(6,7)12-13-38-27(36)22(31-28(37)39-29(3,4)5)15-20-16-32(17-33)23-11-9-8-10-21(20)23/h8-11,14,16-17,22,34-35H,12-13,15H2,1-7H3,(H,31,37)/t22-/m0/s1
• InChIKey: YHRYYCGNFZJZFG-QFIPXVFZSA-N
• XLogP: 5.05
• TPSA: 127.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.64
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(3,6-dihydroxy-2,4-dimethylphenyl)-3-methylbutyl] (2S)-3-(1-formylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of [3-(3,6-dihydroxy-2,4-dimethylphenyl)-3-methylbutyl] (2S)-3-(1-formylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 10768745) is [3-(3,6-dihydroxy-2,4-dimethylphenyl)-3-methylbutyl] (2S)-3-(1-formylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for [3-(3,6-dihydroxy-2,4-dimethylphenyl)-3-methylbutyl] (2S)-3-(1-formylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for [3-(3,6-dihydroxy-2,4-dimethylphenyl)-3-methylbutyl] (2S)-3-(1-formylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is Cc1cc(O)c(C(C)(C)CCOC(=O)[C@H](Cc2cn(C=O)c3ccccc23)NC(=O)OC(C)(C)C)c(C)c1O.

What is the InChIKey of [3-(3,6-dihydroxy-2,4-dimethylphenyl)-3-methylbutyl] (2S)-3-(1-formylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is YHRYYCGNFZJZFG-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H38N2O7/c1-18-14-24(34)25(19(2)26(18)35)30(6,7)12-13-38-27(36)22(31-28(37)39-29(3,4)5)15-20-16-32(17-33)23-11-9-8-10-21(20)23/h8-11,14,16-17,22,34-35H,12-13,15H2,1-7H3,(H,31,37)/t22-/m0/s1.

What are the key properties of [3-(3,6-dihydroxy-2,4-dimethylphenyl)-3-methylbutyl] (2S)-3-(1-formylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

[3-(3,6-dihydroxy-2,4-dimethylphenyl)-3-methylbutyl] (2S)-3-(1-formylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 538.64 g/mol, XLogP of 5.05, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3,6-dihydroxy-2,4-dimethylphenyl)-3-methylbutyl] (2S)-3-(1-formylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 10768745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).