tert-butyl 4-[8-[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-1-phenylethyl]amino]-3-propan-2-ylimidazo[1,2-b]pyridazin-6-yl]sulfanylpiperidine-1-carboxylate

C32H45N5O4S — CID 162765203

IUPACtert-butyl 4-[8-[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-1-phenylethyl]amino]-3-propan-2-ylimidazo[1,2-b]pyridazin-6-yl]sulfanylpiperidine-1-carboxylate
SMILESCC(C)c1cnc2c(N(C(=O)OC(C)(C)C)[C@@H](C)c3ccccc3)cc(SC3CCN(C(=O)OC(C)(C)C)CC3)nn12
InChIInChI=1S/C32H45N5O4S/c1-21(2)26-20-33-28-25(36(30(39)41-32(7,8)9)22(3)23-13-11-10-12-14-23)19-27(34-37(26)28)42-24-15-17-35(18-16-24)29(38)40-31(4,5)6/h10-14,19-22,24H,15-18H2,1-9H3/t22-/m0/s1
InChIKeyLOBPFHJMCXZHHJ-QFIPXVFZSA-N
MW595.81 g/mol
LogP7.85
Rot. Bonds6

About tert-butyl 4-[8-[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-1-phenylethyl]amino]-3-propan-2-ylimidazo[1,2-b]pyridazin-6-yl]sulfanylpiperidine-1-carboxylate

tert-butyl 4-[8-[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-1-phenylethyl]amino]-3-propan-2-ylimidazo[1,2-b]pyridazin-6-yl]sulfanylpiperidine-1-carboxylate (PubChem CID 162765203) has the molecular formula C32H45N5O4S and a molecular weight of 595.81 g/mol. Its IUPAC name is tert-butyl 4-[8-[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-1-phenylethyl]amino]-3-propan-2-ylimidazo[1,2-b]pyridazin-6-yl]sulfanylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[8-[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-1-phenylethyl]amino]-3-propan-2-ylimidazo[1,2-b]pyridazin-6-yl]sulfanylpiperidine-1-carboxylate
PubChem CID162765203
Molecular FormulaC32H45N5O4S
Molecular Weight595.81 g/mol
Exact Mass595.32
IUPAC Nametert-butyl 4-[8-[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-1-phenylethyl]amino]-3-propan-2-ylimidazo[1,2-b]pyridazin-6-yl]sulfanylpiperidine-1-carboxylate
SMILESCC(C)c1cnc2c(N(C(=O)OC(C)(C)C)[C@@H](C)c3ccccc3)cc(SC3CCN(C(=O)OC(C)(C)C)CC3)nn12
InChIInChI=1S/C32H45N5O4S/c1-21(2)26-20-33-28-25(36(30(39)41-32(7,8)9)22(3)23-13-11-10-12-14-23)19-27(34-37(26)28)42-24-15-17-35(18-16-24)29(38)40-31(4,5)6/h10-14,19-22,24H,15-18H2,1-9H3/t22-/m0/s1
InChIKeyLOBPFHJMCXZHHJ-QFIPXVFZSA-N
XLogP7.85
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.81
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[8-[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-1-phenylethyl]amino]-3-propan-2-ylimidazo[1,2-b]pyridazin-6-yl]sulfanylpiperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[8-[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-1-phenylethyl]amino]-3-propan-2-ylimidazo[1,2-b]pyridazin-6-yl]sulfanylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[8-[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-1-phenylethyl]amino]-3-propan-2-ylimidazo[1,2-b]pyridazin-6-yl]sulfanylpiperidine-1-carboxylate (CID 162765203) is tert-butyl 4-[8-[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-1-phenylethyl]amino]-3-propan-2-ylimidazo[1,2-b]pyridazin-6-yl]sulfanylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[8-[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-1-phenylethyl]amino]-3-propan-2-ylimidazo[1,2-b]pyridazin-6-yl]sulfanylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[8-[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-1-phenylethyl]amino]-3-propan-2-ylimidazo[1,2-b]pyridazin-6-yl]sulfanylpiperidine-1-carboxylate is CC(C)c1cnc2c(N(C(=O)OC(C)(C)C)[C@@H](C)c3ccccc3)cc(SC3CCN(C(=O)OC(C)(C)C)CC3)nn12.
What is the InChIKey of tert-butyl 4-[8-[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-1-phenylethyl]amino]-3-propan-2-ylimidazo[1,2-b]pyridazin-6-yl]sulfanylpiperidine-1-carboxylate?
The InChIKey is LOBPFHJMCXZHHJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C32H45N5O4S/c1-21(2)26-20-33-28-25(36(30(39)41-32(7,8)9)22(3)23-13-11-10-12-14-23)19-27(34-37(26)28)42-24-15-17-35(18-16-24)29(38)40-31(4,5)6/h10-14,19-22,24H,15-18H2,1-9H3/t22-/m0/s1.
What are the key properties of tert-butyl 4-[8-[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-1-phenylethyl]amino]-3-propan-2-ylimidazo[1,2-b]pyridazin-6-yl]sulfanylpiperidine-1-carboxylate?
tert-butyl 4-[8-[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-1-phenylethyl]amino]-3-propan-2-ylimidazo[1,2-b]pyridazin-6-yl]sulfanylpiperidine-1-carboxylate has a molecular weight of 595.81 g/mol, XLogP of 7.85, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[8-[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-1-phenylethyl]amino]-3-propan-2-ylimidazo[1,2-b]pyridazin-6-yl]sulfanylpiperidine-1-carboxylate is sourced from PubChem (CID 162765203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).