tert-butyl 4-[6-[[5-(furan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]-3-pyridinyl]piperazine-1-carboxylate

C30H37N5O6 — CID 134518959

IUPACtert-butyl 4-[6-[[5-(furan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]-3-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ccoc2)cc1NC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cn1
InChIInChI=1S/C30H37N5O6/c1-29(2,3)40-27(37)33-23-9-7-20(21-11-16-39-19-21)17-25(23)32-26(36)24-10-8-22(18-31-24)34-12-14-35(15-13-34)28(38)41-30(4,5)6/h7-11,16-19H,12-15H2,1-6H3,(H,32,36)(H,33,37)
InChIKeyNCINCPAEROFWRU-UHFFFAOYSA-N
MW563.66 g/mol
LogP6.00
Rot. Bonds5

About tert-butyl 4-[6-[[5-(furan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]-3-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[6-[[5-(furan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 134518959) has the molecular formula C30H37N5O6 and a molecular weight of 563.66 g/mol. Its IUPAC name is tert-butyl 4-[6-[[5-(furan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[[5-(furan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]-3-pyridinyl]piperazine-1-carboxylate
PubChem CID134518959
Molecular FormulaC30H37N5O6
Molecular Weight563.66 g/mol
Exact Mass563.27
IUPAC Nametert-butyl 4-[6-[[5-(furan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]-3-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ccoc2)cc1NC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cn1
InChIInChI=1S/C30H37N5O6/c1-29(2,3)40-27(37)33-23-9-7-20(21-11-16-39-19-21)17-25(23)32-26(36)24-10-8-22(18-31-24)34-12-14-35(15-13-34)28(38)41-30(4,5)6/h7-11,16-19H,12-15H2,1-6H3,(H,32,36)(H,33,37)
InChIKeyNCINCPAEROFWRU-UHFFFAOYSA-N
XLogP6.00
TPSA126.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.66
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[[5-(furan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]-3-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[[5-(furan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]-3-pyridinyl]piperazine-1-carboxylate (CID 134518959) is tert-butyl 4-[6-[[5-(furan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]-3-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[[5-(furan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]-3-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[[5-(furan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]-3-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)Nc1ccc(-c2ccoc2)cc1NC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cn1.
What is the InChIKey of tert-butyl 4-[6-[[5-(furan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]-3-pyridinyl]piperazine-1-carboxylate?
The InChIKey is NCINCPAEROFWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O6/c1-29(2,3)40-27(37)33-23-9-7-20(21-11-16-39-19-21)17-25(23)32-26(36)24-10-8-22(18-31-24)34-12-14-35(15-13-34)28(38)41-30(4,5)6/h7-11,16-19H,12-15H2,1-6H3,(H,32,36)(H,33,37).
What are the key properties of tert-butyl 4-[6-[[5-(furan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]-3-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[6-[[5-(furan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 563.66 g/mol, XLogP of 6.00, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[[5-(furan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 134518959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).