tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-[(4-phenylphenyl)methoxy]-2,3-dihydroindol-1-yl]butanoate

C34H40N2O6 — CID 58020635

About tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-[(4-phenylphenyl)methoxy]-2,3-dihydroindol-1-yl]butanoate

tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-[(4-phenylphenyl)methoxy]-2,3-dihydroindol-1-yl]butanoate (PubChem CID 58020635) has the molecular formula C34H40N2O6 and a molecular weight of 572.70 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-[(4-phenylphenyl)methoxy]-2,3-dihydroindol-1-yl]butanoate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-[(4-phenylphenyl)methoxy]-2,3-dihydroindol-1-yl]butanoate
• PubChem CID: 58020635
• Molecular Formula: C34H40N2O6
• Molecular Weight: 572.70 g/mol
• Exact Mass: 572.29
• IUPAC Name: tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-[(4-phenylphenyl)methoxy]-2,3-dihydroindol-1-yl]butanoate
• SMILES: CC(C)(C)OC(=O)C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCc2cc(OCc3ccc(-c4ccccc4)cc3)ccc21
• InChI: InChI=1S/C34H40N2O6/c1-33(2,3)41-30(37)21-28(35-32(39)42-34(4,5)6)31(38)36-19-18-26-20-27(16-17-29(26)36)40-22-23-12-14-25(15-13-23)24-10-8-7-9-11-24/h7-17,20,28H,18-19,21-22H2,1-6H3,(H,35,39)/t28-/m1/s1
• InChIKey: UUOAPPGWECUPQN-MUUNZHRXSA-N
• XLogP: 6.45
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.70
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-[(4-phenylphenyl)methoxy]-2,3-dihydroindol-1-yl]butanoate?

The IUPAC name of tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-[(4-phenylphenyl)methoxy]-2,3-dihydroindol-1-yl]butanoate (CID 58020635) is tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-[(4-phenylphenyl)methoxy]-2,3-dihydroindol-1-yl]butanoate.

What is the SMILES notation for tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-[(4-phenylphenyl)methoxy]-2,3-dihydroindol-1-yl]butanoate?

The canonical SMILES for tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-[(4-phenylphenyl)methoxy]-2,3-dihydroindol-1-yl]butanoate is CC(C)(C)OC(=O)C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCc2cc(OCc3ccc(-c4ccccc4)cc3)ccc21.

What is the InChIKey of tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-[(4-phenylphenyl)methoxy]-2,3-dihydroindol-1-yl]butanoate?

The InChIKey is UUOAPPGWECUPQN-MUUNZHRXSA-N. The full InChI is InChI=1S/C34H40N2O6/c1-33(2,3)41-30(37)21-28(35-32(39)42-34(4,5)6)31(38)36-19-18-26-20-27(16-17-29(26)36)40-22-23-12-14-25(15-13-23)24-10-8-7-9-11-24/h7-17,20,28H,18-19,21-22H2,1-6H3,(H,35,39)/t28-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-[(4-phenylphenyl)methoxy]-2,3-dihydroindol-1-yl]butanoate?

tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-[(4-phenylphenyl)methoxy]-2,3-dihydroindol-1-yl]butanoate has a molecular weight of 572.70 g/mol, XLogP of 6.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-[(4-phenylphenyl)methoxy]-2,3-dihydroindol-1-yl]butanoate is sourced from PubChem (CID 58020635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).