tert-butyl N-cyclohexyl-N-[3-[3-[3-[[[4-methyl-6-(piperidin-4-ylamino)pyrimidin-2-yl]amino]methyl]-1,2-oxazol-5-yl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate

C36H60N8O5 — CID 135248470

IUPACtert-butyl N-cyclohexyl-N-[3-[3-[3-[[[4-methyl-6-(piperidin-4-ylamino)pyrimidin-2-yl]amino]methyl]-1,2-oxazol-5-yl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate
SMILESCc1cc(NC2CCNCC2)nc(NCc2cc(CCCN(CCCN(C(=O)OC(C)(C)C)C3CCCCC3)C(=O)OC(C)(C)C)on2)n1
InChIInChI=1S/C36H60N8O5/c1-26-23-31(40-27-16-18-37-19-17-27)41-32(39-26)38-25-28-24-30(49-42-28)15-11-20-43(33(45)47-35(2,3)4)21-12-22-44(29-13-9-8-10-14-29)34(46)48-36(5,6)7/h23-24,27,29,37H,8-22,25H2,1-7H3,(H2,38,39,40,41)
InChIKeyAQERTEBIPOOOFL-UHFFFAOYSA-N
MW684.93 g/mol
LogP6.68
Rot. Bonds14

About tert-butyl N-cyclohexyl-N-[3-[3-[3-[[[4-methyl-6-(piperidin-4-ylamino)pyrimidin-2-yl]amino]methyl]-1,2-oxazol-5-yl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate

tert-butyl N-cyclohexyl-N-[3-[3-[3-[[[4-methyl-6-(piperidin-4-ylamino)pyrimidin-2-yl]amino]methyl]-1,2-oxazol-5-yl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate (PubChem CID 135248470) has the molecular formula C36H60N8O5 and a molecular weight of 684.93 g/mol. Its IUPAC name is tert-butyl N-cyclohexyl-N-[3-[3-[3-[[[4-methyl-6-(piperidin-4-ylamino)pyrimidin-2-yl]amino]methyl]-1,2-oxazol-5-yl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-cyclohexyl-N-[3-[3-[3-[[[4-methyl-6-(piperidin-4-ylamino)pyrimidin-2-yl]amino]methyl]-1,2-oxazol-5-yl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate
PubChem CID135248470
Molecular FormulaC36H60N8O5
Molecular Weight684.93 g/mol
Exact Mass684.47
IUPAC Nametert-butyl N-cyclohexyl-N-[3-[3-[3-[[[4-methyl-6-(piperidin-4-ylamino)pyrimidin-2-yl]amino]methyl]-1,2-oxazol-5-yl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate
SMILESCc1cc(NC2CCNCC2)nc(NCc2cc(CCCN(CCCN(C(=O)OC(C)(C)C)C3CCCCC3)C(=O)OC(C)(C)C)on2)n1
InChIInChI=1S/C36H60N8O5/c1-26-23-31(40-27-16-18-37-19-17-27)41-32(39-26)38-25-28-24-30(49-42-28)15-11-20-43(33(45)47-35(2,3)4)21-12-22-44(29-13-9-8-10-14-29)34(46)48-36(5,6)7/h23-24,27,29,37H,8-22,25H2,1-7H3,(H2,38,39,40,41)
InChIKeyAQERTEBIPOOOFL-UHFFFAOYSA-N
XLogP6.68
TPSA146.98 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500684.93
LogP ≤ 56.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-cyclohexyl-N-[3-[3-[3-[[[4-methyl-6-(piperidin-4-ylamino)pyrimidin-2-yl]amino]methyl]-1,2-oxazol-5-yl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-cyclohexyl-N-[3-[3-[3-[[[4-methyl-6-(piperidin-4-ylamino)pyrimidin-2-yl]amino]methyl]-1,2-oxazol-5-yl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-cyclohexyl-N-[3-[3-[3-[[[4-methyl-6-(piperidin-4-ylamino)pyrimidin-2-yl]amino]methyl]-1,2-oxazol-5-yl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate (CID 135248470) is tert-butyl N-cyclohexyl-N-[3-[3-[3-[[[4-methyl-6-(piperidin-4-ylamino)pyrimidin-2-yl]amino]methyl]-1,2-oxazol-5-yl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-cyclohexyl-N-[3-[3-[3-[[[4-methyl-6-(piperidin-4-ylamino)pyrimidin-2-yl]amino]methyl]-1,2-oxazol-5-yl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-cyclohexyl-N-[3-[3-[3-[[[4-methyl-6-(piperidin-4-ylamino)pyrimidin-2-yl]amino]methyl]-1,2-oxazol-5-yl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate is Cc1cc(NC2CCNCC2)nc(NCc2cc(CCCN(CCCN(C(=O)OC(C)(C)C)C3CCCCC3)C(=O)OC(C)(C)C)on2)n1.
What is the InChIKey of tert-butyl N-cyclohexyl-N-[3-[3-[3-[[[4-methyl-6-(piperidin-4-ylamino)pyrimidin-2-yl]amino]methyl]-1,2-oxazol-5-yl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate?
The InChIKey is AQERTEBIPOOOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H60N8O5/c1-26-23-31(40-27-16-18-37-19-17-27)41-32(39-26)38-25-28-24-30(49-42-28)15-11-20-43(33(45)47-35(2,3)4)21-12-22-44(29-13-9-8-10-14-29)34(46)48-36(5,6)7/h23-24,27,29,37H,8-22,25H2,1-7H3,(H2,38,39,40,41).
What are the key properties of tert-butyl N-cyclohexyl-N-[3-[3-[3-[[[4-methyl-6-(piperidin-4-ylamino)pyrimidin-2-yl]amino]methyl]-1,2-oxazol-5-yl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate?
tert-butyl N-cyclohexyl-N-[3-[3-[3-[[[4-methyl-6-(piperidin-4-ylamino)pyrimidin-2-yl]amino]methyl]-1,2-oxazol-5-yl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate has a molecular weight of 684.93 g/mol, XLogP of 6.68, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-cyclohexyl-N-[3-[3-[3-[[[4-methyl-6-(piperidin-4-ylamino)pyrimidin-2-yl]amino]methyl]-1,2-oxazol-5-yl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate is sourced from PubChem (CID 135248470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).