tert-butyl N-[1-oxo-1-[4-[5-(2-oxo-4-phenylimidazolidin-1-yl)sulfonyl-2,3-dihydroindole-1-carbonyl]anilino]propan-2-yl]carbamate

C32H35N5O7S — CID 21224927

About tert-butyl N-[1-oxo-1-[4-[5-(2-oxo-4-phenylimidazolidin-1-yl)sulfonyl-2,3-dihydroindole-1-carbonyl]anilino]propan-2-yl]carbamate

tert-butyl N-[1-oxo-1-[4-[5-(2-oxo-4-phenylimidazolidin-1-yl)sulfonyl-2,3-dihydroindole-1-carbonyl]anilino]propan-2-yl]carbamate (PubChem CID 21224927) has the molecular formula C32H35N5O7S and a molecular weight of 633.73 g/mol. Its IUPAC name is tert-butyl N-[1-oxo-1-[4-[5-(2-oxo-4-phenylimidazolidin-1-yl)sulfonyl-2,3-dihydroindole-1-carbonyl]anilino]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-oxo-1-[4-[5-(2-oxo-4-phenylimidazolidin-1-yl)sulfonyl-2,3-dihydroindole-1-carbonyl]anilino]propan-2-yl]carbamate
• PubChem CID: 21224927
• Molecular Formula: C32H35N5O7S
• Molecular Weight: 633.73 g/mol
• Exact Mass: 633.23
• IUPAC Name: tert-butyl N-[1-oxo-1-[4-[5-(2-oxo-4-phenylimidazolidin-1-yl)sulfonyl-2,3-dihydroindole-1-carbonyl]anilino]propan-2-yl]carbamate
• SMILES: CC(NC(=O)OC(C)(C)C)C(=O)Nc1ccc(C(=O)N2CCc3cc(S(=O)(=O)N4CC(c5ccccc5)NC4=O)ccc32)cc1
• InChI: InChI=1S/C32H35N5O7S/c1-20(33-31(41)44-32(2,3)4)28(38)34-24-12-10-22(11-13-24)29(39)36-17-16-23-18-25(14-15-27(23)36)45(42,43)37-19-26(35-30(37)40)21-8-6-5-7-9-21/h5-15,18,20,26H,16-17,19H2,1-4H3,(H,33,41)(H,34,38)(H,35,40)
• InChIKey: HKXMPMOBCBQSMY-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 154.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.73
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-oxo-1-[4-[5-(2-oxo-4-phenylimidazolidin-1-yl)sulfonyl-2,3-dihydroindole-1-carbonyl]anilino]propan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-oxo-1-[4-[5-(2-oxo-4-phenylimidazolidin-1-yl)sulfonyl-2,3-dihydroindole-1-carbonyl]anilino]propan-2-yl]carbamate (CID 21224927) is tert-butyl N-[1-oxo-1-[4-[5-(2-oxo-4-phenylimidazolidin-1-yl)sulfonyl-2,3-dihydroindole-1-carbonyl]anilino]propan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-oxo-1-[4-[5-(2-oxo-4-phenylimidazolidin-1-yl)sulfonyl-2,3-dihydroindole-1-carbonyl]anilino]propan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-oxo-1-[4-[5-(2-oxo-4-phenylimidazolidin-1-yl)sulfonyl-2,3-dihydroindole-1-carbonyl]anilino]propan-2-yl]carbamate is CC(NC(=O)OC(C)(C)C)C(=O)Nc1ccc(C(=O)N2CCc3cc(S(=O)(=O)N4CC(c5ccccc5)NC4=O)ccc32)cc1.

What is the InChIKey of tert-butyl N-[1-oxo-1-[4-[5-(2-oxo-4-phenylimidazolidin-1-yl)sulfonyl-2,3-dihydroindole-1-carbonyl]anilino]propan-2-yl]carbamate?

The InChIKey is HKXMPMOBCBQSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O7S/c1-20(33-31(41)44-32(2,3)4)28(38)34-24-12-10-22(11-13-24)29(39)36-17-16-23-18-25(14-15-27(23)36)45(42,43)37-19-26(35-30(37)40)21-8-6-5-7-9-21/h5-15,18,20,26H,16-17,19H2,1-4H3,(H,33,41)(H,34,38)(H,35,40).

What are the key properties of tert-butyl N-[1-oxo-1-[4-[5-(2-oxo-4-phenylimidazolidin-1-yl)sulfonyl-2,3-dihydroindole-1-carbonyl]anilino]propan-2-yl]carbamate?

tert-butyl N-[1-oxo-1-[4-[5-(2-oxo-4-phenylimidazolidin-1-yl)sulfonyl-2,3-dihydroindole-1-carbonyl]anilino]propan-2-yl]carbamate has a molecular weight of 633.73 g/mol, XLogP of 4.20, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-oxo-1-[4-[5-(2-oxo-4-phenylimidazolidin-1-yl)sulfonyl-2,3-dihydroindole-1-carbonyl]anilino]propan-2-yl]carbamate is sourced from PubChem (CID 21224927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).