tert-butyl N-[1-[2-(2-fluorobenzoyl)anilino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]carbamate

C26H32FN3O6 — CID 15167788

IUPACtert-butyl N-[1-[2-(2-fluorobenzoyl)anilino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NCC(NC(=O)OC(C)(C)C)C(=O)Nc1ccccc1C(=O)c1ccccc1F
InChIInChI=1S/C26H32FN3O6/c1-25(2,3)35-23(33)28-15-20(30-24(34)36-26(4,5)6)22(32)29-19-14-10-8-12-17(19)21(31)16-11-7-9-13-18(16)27/h7-14,20H,15H2,1-6H3,(H,28,33)(H,29,32)(H,30,34)
InChIKeyDVEUTFSFZWXOEK-UHFFFAOYSA-N
MW501.56 g/mol
LogP4.41
Rot. Bonds7

About tert-butyl N-[1-[2-(2-fluorobenzoyl)anilino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[2-(2-fluorobenzoyl)anilino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 15167788) has the molecular formula C26H32FN3O6 and a molecular weight of 501.56 g/mol. Its IUPAC name is tert-butyl N-[1-[2-(2-fluorobenzoyl)anilino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-(2-fluorobenzoyl)anilino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]carbamate
PubChem CID15167788
Molecular FormulaC26H32FN3O6
Molecular Weight501.56 g/mol
Exact Mass501.23
IUPAC Nametert-butyl N-[1-[2-(2-fluorobenzoyl)anilino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NCC(NC(=O)OC(C)(C)C)C(=O)Nc1ccccc1C(=O)c1ccccc1F
InChIInChI=1S/C26H32FN3O6/c1-25(2,3)35-23(33)28-15-20(30-24(34)36-26(4,5)6)22(32)29-19-14-10-8-12-17(19)21(31)16-11-7-9-13-18(16)27/h7-14,20H,15H2,1-6H3,(H,28,33)(H,29,32)(H,30,34)
InChIKeyDVEUTFSFZWXOEK-UHFFFAOYSA-N
XLogP4.41
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.56
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-(2-fluorobenzoyl)anilino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-(2-fluorobenzoyl)anilino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]carbamate (CID 15167788) is tert-butyl N-[1-[2-(2-fluorobenzoyl)anilino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-(2-fluorobenzoyl)anilino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-(2-fluorobenzoyl)anilino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)NCC(NC(=O)OC(C)(C)C)C(=O)Nc1ccccc1C(=O)c1ccccc1F.
What is the InChIKey of tert-butyl N-[1-[2-(2-fluorobenzoyl)anilino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is DVEUTFSFZWXOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN3O6/c1-25(2,3)35-23(33)28-15-20(30-24(34)36-26(4,5)6)22(32)29-19-14-10-8-12-17(19)21(31)16-11-7-9-13-18(16)27/h7-14,20H,15H2,1-6H3,(H,28,33)(H,29,32)(H,30,34).
What are the key properties of tert-butyl N-[1-[2-(2-fluorobenzoyl)anilino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[2-(2-fluorobenzoyl)anilino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 501.56 g/mol, XLogP of 4.41, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-(2-fluorobenzoyl)anilino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 15167788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).