tert-butyl N-[(2S)-1-[[3-(5-acetylfuran-2-yl)phenyl]sulfonylamino]-1-oxo-4-phenylbutan-2-yl]carbamate

C27H30N2O7S — CID 59438329

About tert-butyl N-[(2S)-1-[[3-(5-acetylfuran-2-yl)phenyl]sulfonylamino]-1-oxo-4-phenylbutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[3-(5-acetylfuran-2-yl)phenyl]sulfonylamino]-1-oxo-4-phenylbutan-2-yl]carbamate (PubChem CID 59438329) has the molecular formula C27H30N2O7S and a molecular weight of 526.61 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[3-(5-acetylfuran-2-yl)phenyl]sulfonylamino]-1-oxo-4-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[3-(5-acetylfuran-2-yl)phenyl]sulfonylamino]-1-oxo-4-phenylbutan-2-yl]carbamate
• PubChem CID: 59438329
• Molecular Formula: C27H30N2O7S
• Molecular Weight: 526.61 g/mol
• Exact Mass: 526.18
• IUPAC Name: tert-butyl N-[(2S)-1-[[3-(5-acetylfuran-2-yl)phenyl]sulfonylamino]-1-oxo-4-phenylbutan-2-yl]carbamate
• SMILES: CC(=O)c1ccc(-c2cccc(S(=O)(=O)NC(=O)[C@H](CCc3ccccc3)NC(=O)OC(C)(C)C)c2)o1
• InChI: InChI=1S/C27H30N2O7S/c1-18(30)23-15-16-24(35-23)20-11-8-12-21(17-20)37(33,34)29-25(31)22(28-26(32)36-27(2,3)4)14-13-19-9-6-5-7-10-19/h5-12,15-17,22H,13-14H2,1-4H3,(H,28,32)(H,29,31)/t22-/m0/s1
• InChIKey: TUPCYEYUMZVBJO-QFIPXVFZSA-N
• XLogP: 4.48
• TPSA: 131.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.61
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[3-(5-acetylfuran-2-yl)phenyl]sulfonylamino]-1-oxo-4-phenylbutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[3-(5-acetylfuran-2-yl)phenyl]sulfonylamino]-1-oxo-4-phenylbutan-2-yl]carbamate (CID 59438329) is tert-butyl N-[(2S)-1-[[3-(5-acetylfuran-2-yl)phenyl]sulfonylamino]-1-oxo-4-phenylbutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[3-(5-acetylfuran-2-yl)phenyl]sulfonylamino]-1-oxo-4-phenylbutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[3-(5-acetylfuran-2-yl)phenyl]sulfonylamino]-1-oxo-4-phenylbutan-2-yl]carbamate is CC(=O)c1ccc(-c2cccc(S(=O)(=O)NC(=O)[C@H](CCc3ccccc3)NC(=O)OC(C)(C)C)c2)o1.

What is the InChIKey of tert-butyl N-[(2S)-1-[[3-(5-acetylfuran-2-yl)phenyl]sulfonylamino]-1-oxo-4-phenylbutan-2-yl]carbamate?

The InChIKey is TUPCYEYUMZVBJO-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H30N2O7S/c1-18(30)23-15-16-24(35-23)20-11-8-12-21(17-20)37(33,34)29-25(31)22(28-26(32)36-27(2,3)4)14-13-19-9-6-5-7-10-19/h5-12,15-17,22H,13-14H2,1-4H3,(H,28,32)(H,29,31)/t22-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[3-(5-acetylfuran-2-yl)phenyl]sulfonylamino]-1-oxo-4-phenylbutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[3-(5-acetylfuran-2-yl)phenyl]sulfonylamino]-1-oxo-4-phenylbutan-2-yl]carbamate has a molecular weight of 526.61 g/mol, XLogP of 4.48, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[3-(5-acetylfuran-2-yl)phenyl]sulfonylamino]-1-oxo-4-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 59438329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).