tert-butyl N-[(2R)-1-[4-methoxy-3-[[4-(5-methylfuran-2-yl)phenyl]sulfonylamino]anilino]-1-oxopropan-2-yl]carbamate

C26H31N3O7S — CID 86643411

About tert-butyl N-[(2R)-1-[4-methoxy-3-[[4-(5-methylfuran-2-yl)phenyl]sulfonylamino]anilino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2R)-1-[4-methoxy-3-[[4-(5-methylfuran-2-yl)phenyl]sulfonylamino]anilino]-1-oxopropan-2-yl]carbamate (PubChem CID 86643411) has the molecular formula C26H31N3O7S and a molecular weight of 529.62 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[4-methoxy-3-[[4-(5-methylfuran-2-yl)phenyl]sulfonylamino]anilino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-1-[4-methoxy-3-[[4-(5-methylfuran-2-yl)phenyl]sulfonylamino]anilino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 86643411
• Molecular Formula: C26H31N3O7S
• Molecular Weight: 529.62 g/mol
• Exact Mass: 529.19
• IUPAC Name: tert-butyl N-[(2R)-1-[4-methoxy-3-[[4-(5-methylfuran-2-yl)phenyl]sulfonylamino]anilino]-1-oxopropan-2-yl]carbamate
• SMILES: COc1ccc(NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)cc1NS(=O)(=O)c1ccc(-c2ccc(C)o2)cc1
• InChI: InChI=1S/C26H31N3O7S/c1-16-7-13-22(35-16)18-8-11-20(12-9-18)37(32,33)29-21-15-19(10-14-23(21)34-6)28-24(30)17(2)27-25(31)36-26(3,4)5/h7-15,17,29H,1-6H3,(H,27,31)(H,28,30)/t17-/m1/s1
• InChIKey: IXOBXTWSJNPFNI-QGZVFWFLSA-N
• XLogP: 4.92
• TPSA: 135.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.62
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[4-methoxy-3-[[4-(5-methylfuran-2-yl)phenyl]sulfonylamino]anilino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-1-[4-methoxy-3-[[4-(5-methylfuran-2-yl)phenyl]sulfonylamino]anilino]-1-oxopropan-2-yl]carbamate (CID 86643411) is tert-butyl N-[(2R)-1-[4-methoxy-3-[[4-(5-methylfuran-2-yl)phenyl]sulfonylamino]anilino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-1-[4-methoxy-3-[[4-(5-methylfuran-2-yl)phenyl]sulfonylamino]anilino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-1-[4-methoxy-3-[[4-(5-methylfuran-2-yl)phenyl]sulfonylamino]anilino]-1-oxopropan-2-yl]carbamate is COc1ccc(NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)cc1NS(=O)(=O)c1ccc(-c2ccc(C)o2)cc1.

What is the InChIKey of tert-butyl N-[(2R)-1-[4-methoxy-3-[[4-(5-methylfuran-2-yl)phenyl]sulfonylamino]anilino]-1-oxopropan-2-yl]carbamate?

The InChIKey is IXOBXTWSJNPFNI-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H31N3O7S/c1-16-7-13-22(35-16)18-8-11-20(12-9-18)37(32,33)29-21-15-19(10-14-23(21)34-6)28-24(30)17(2)27-25(31)36-26(3,4)5/h7-15,17,29H,1-6H3,(H,27,31)(H,28,30)/t17-/m1/s1.

What are the key properties of tert-butyl N-[(2R)-1-[4-methoxy-3-[[4-(5-methylfuran-2-yl)phenyl]sulfonylamino]anilino]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[(2R)-1-[4-methoxy-3-[[4-(5-methylfuran-2-yl)phenyl]sulfonylamino]anilino]-1-oxopropan-2-yl]carbamate has a molecular weight of 529.62 g/mol, XLogP of 4.92, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-1-[4-methoxy-3-[[4-(5-methylfuran-2-yl)phenyl]sulfonylamino]anilino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 86643411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).