tert-butyl N-[1-[[2-amino-5-(5-amino-6-ethanimidoylpyrazin-2-yl)-6-(2-methylfuran-3-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-yl]carbamate

C32H36N8O4 — CID 143774912

IUPACtert-butyl N-[1-[[2-amino-5-(5-amino-6-ethanimidoylpyrazin-2-yl)-6-(2-methylfuran-3-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-yl]carbamate
SMILES[H]/N=C(\C)c1nc(-c2cc(OCC(Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)c(N)nc2-c2ccoc2C)cnc1N
InChIInChI=1S/C32H36N8O4/c1-17(33)27-30(35)37-15-25(39-27)23-13-26(29(34)40-28(23)21-10-11-42-18(21)2)43-16-20(38-31(41)44-32(3,4)5)12-19-14-36-24-9-7-6-8-22(19)24/h6-11,13-15,20,33,36H,12,16H2,1-5H3,(H2,34,40)(H2,35,37)(H,38,41)/b33-17+
InChIKeyFOCLMCZADIAELA-ATZGPIRCSA-N
MW596.69 g/mol
LogP5.66
Rot. Bonds9

About tert-butyl N-[1-[[2-amino-5-(5-amino-6-ethanimidoylpyrazin-2-yl)-6-(2-methylfuran-3-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-yl]carbamate

tert-butyl N-[1-[[2-amino-5-(5-amino-6-ethanimidoylpyrazin-2-yl)-6-(2-methylfuran-3-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-yl]carbamate (PubChem CID 143774912) has the molecular formula C32H36N8O4 and a molecular weight of 596.69 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-amino-5-(5-amino-6-ethanimidoylpyrazin-2-yl)-6-(2-methylfuran-3-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-amino-5-(5-amino-6-ethanimidoylpyrazin-2-yl)-6-(2-methylfuran-3-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-yl]carbamate
PubChem CID143774912
Molecular FormulaC32H36N8O4
Molecular Weight596.69 g/mol
Exact Mass596.29
IUPAC Nametert-butyl N-[1-[[2-amino-5-(5-amino-6-ethanimidoylpyrazin-2-yl)-6-(2-methylfuran-3-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-yl]carbamate
SMILES[H]/N=C(\C)c1nc(-c2cc(OCC(Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)c(N)nc2-c2ccoc2C)cnc1N
InChIInChI=1S/C32H36N8O4/c1-17(33)27-30(35)37-15-25(39-27)23-13-26(29(34)40-28(23)21-10-11-42-18(21)2)43-16-20(38-31(41)44-32(3,4)5)12-19-14-36-24-9-7-6-8-22(19)24/h6-11,13-15,20,33,36H,12,16H2,1-5H3,(H2,34,40)(H2,35,37)(H,38,41)/b33-17+
InChIKeyFOCLMCZADIAELA-ATZGPIRCSA-N
XLogP5.66
TPSA191.05 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.69
LogP ≤ 55.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[1-[[2-amino-5-(5-amino-6-ethanimidoylpyrazin-2-yl)-6-(2-methylfuran-3-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-amino-5-(5-amino-6-ethanimidoylpyrazin-2-yl)-6-(2-methylfuran-3-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-amino-5-(5-amino-6-ethanimidoylpyrazin-2-yl)-6-(2-methylfuran-3-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-yl]carbamate (CID 143774912) is tert-butyl N-[1-[[2-amino-5-(5-amino-6-ethanimidoylpyrazin-2-yl)-6-(2-methylfuran-3-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-amino-5-(5-amino-6-ethanimidoylpyrazin-2-yl)-6-(2-methylfuran-3-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-amino-5-(5-amino-6-ethanimidoylpyrazin-2-yl)-6-(2-methylfuran-3-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-yl]carbamate is [H]/N=C(\C)c1nc(-c2cc(OCC(Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)c(N)nc2-c2ccoc2C)cnc1N.
What is the InChIKey of tert-butyl N-[1-[[2-amino-5-(5-amino-6-ethanimidoylpyrazin-2-yl)-6-(2-methylfuran-3-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-yl]carbamate?
The InChIKey is FOCLMCZADIAELA-ATZGPIRCSA-N. The full InChI is InChI=1S/C32H36N8O4/c1-17(33)27-30(35)37-15-25(39-27)23-13-26(29(34)40-28(23)21-10-11-42-18(21)2)43-16-20(38-31(41)44-32(3,4)5)12-19-14-36-24-9-7-6-8-22(19)24/h6-11,13-15,20,33,36H,12,16H2,1-5H3,(H2,34,40)(H2,35,37)(H,38,41)/b33-17+.
What are the key properties of tert-butyl N-[1-[[2-amino-5-(5-amino-6-ethanimidoylpyrazin-2-yl)-6-(2-methylfuran-3-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-yl]carbamate?
tert-butyl N-[1-[[2-amino-5-(5-amino-6-ethanimidoylpyrazin-2-yl)-6-(2-methylfuran-3-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-yl]carbamate has a molecular weight of 596.69 g/mol, XLogP of 5.66, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-amino-5-(5-amino-6-ethanimidoylpyrazin-2-yl)-6-(2-methylfuran-3-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-yl]carbamate is sourced from PubChem (CID 143774912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).