tert-butyl 4-[3-[[2-[[3-ethoxy-3-oxo-2-(propan-2-ylsulfonylamino)propyl]amino]-2-oxoethyl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate

C36H65N5O10S — CID 18330171

IUPACtert-butyl 4-[3-[[2-[[3-ethoxy-3-oxo-2-(propan-2-ylsulfonylamino)propyl]amino]-2-oxoethyl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate
SMILESCCOC(=O)C(CNC(=O)CNC(=O)C(CCC1CCN(C(=O)OC(C)(C)C)CC1)CCC1CCN(C(=O)OC(C)(C)C)CC1)NS(=O)(=O)C(C)C
InChIInChI=1S/C36H65N5O10S/c1-10-49-32(44)29(39-52(47,48)25(2)3)23-37-30(42)24-38-31(43)28(13-11-26-15-19-40(20-16-26)33(45)50-35(4,5)6)14-12-27-17-21-41(22-18-27)34(46)51-36(7,8)9/h25-29,39H,10-24H2,1-9H3,(H,37,42)(H,38,43)
InChIKeyRACJHWGKSBJEOC-UHFFFAOYSA-N
MW760.01 g/mol
LogP3.95
Rot. Bonds16

About tert-butyl 4-[3-[[2-[[3-ethoxy-3-oxo-2-(propan-2-ylsulfonylamino)propyl]amino]-2-oxoethyl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate

tert-butyl 4-[3-[[2-[[3-ethoxy-3-oxo-2-(propan-2-ylsulfonylamino)propyl]amino]-2-oxoethyl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate (PubChem CID 18330171) has the molecular formula C36H65N5O10S and a molecular weight of 760.01 g/mol. Its IUPAC name is tert-butyl 4-[3-[[2-[[3-ethoxy-3-oxo-2-(propan-2-ylsulfonylamino)propyl]amino]-2-oxoethyl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[[2-[[3-ethoxy-3-oxo-2-(propan-2-ylsulfonylamino)propyl]amino]-2-oxoethyl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate
PubChem CID18330171
Molecular FormulaC36H65N5O10S
Molecular Weight760.01 g/mol
Exact Mass759.45
IUPAC Nametert-butyl 4-[3-[[2-[[3-ethoxy-3-oxo-2-(propan-2-ylsulfonylamino)propyl]amino]-2-oxoethyl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate
SMILESCCOC(=O)C(CNC(=O)CNC(=O)C(CCC1CCN(C(=O)OC(C)(C)C)CC1)CCC1CCN(C(=O)OC(C)(C)C)CC1)NS(=O)(=O)C(C)C
InChIInChI=1S/C36H65N5O10S/c1-10-49-32(44)29(39-52(47,48)25(2)3)23-37-30(42)24-38-31(43)28(13-11-26-15-19-40(20-16-26)33(45)50-35(4,5)6)14-12-27-17-21-41(22-18-27)34(46)51-36(7,8)9/h25-29,39H,10-24H2,1-9H3,(H,37,42)(H,38,43)
InChIKeyRACJHWGKSBJEOC-UHFFFAOYSA-N
XLogP3.95
TPSA189.75 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500760.01
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl 4-[3-[[2-[[3-ethoxy-3-oxo-2-(propan-2-ylsulfonylamino)propyl]amino]-2-oxoethyl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[2-[[3-ethoxy-3-oxo-2-(propan-2-ylsulfonylamino)propyl]amino]-2-oxoethyl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[[2-[[3-ethoxy-3-oxo-2-(propan-2-ylsulfonylamino)propyl]amino]-2-oxoethyl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate (CID 18330171) is tert-butyl 4-[3-[[2-[[3-ethoxy-3-oxo-2-(propan-2-ylsulfonylamino)propyl]amino]-2-oxoethyl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[[2-[[3-ethoxy-3-oxo-2-(propan-2-ylsulfonylamino)propyl]amino]-2-oxoethyl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[[2-[[3-ethoxy-3-oxo-2-(propan-2-ylsulfonylamino)propyl]amino]-2-oxoethyl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate is CCOC(=O)C(CNC(=O)CNC(=O)C(CCC1CCN(C(=O)OC(C)(C)C)CC1)CCC1CCN(C(=O)OC(C)(C)C)CC1)NS(=O)(=O)C(C)C.
What is the InChIKey of tert-butyl 4-[3-[[2-[[3-ethoxy-3-oxo-2-(propan-2-ylsulfonylamino)propyl]amino]-2-oxoethyl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate?
The InChIKey is RACJHWGKSBJEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H65N5O10S/c1-10-49-32(44)29(39-52(47,48)25(2)3)23-37-30(42)24-38-31(43)28(13-11-26-15-19-40(20-16-26)33(45)50-35(4,5)6)14-12-27-17-21-41(22-18-27)34(46)51-36(7,8)9/h25-29,39H,10-24H2,1-9H3,(H,37,42)(H,38,43).
What are the key properties of tert-butyl 4-[3-[[2-[[3-ethoxy-3-oxo-2-(propan-2-ylsulfonylamino)propyl]amino]-2-oxoethyl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate?
tert-butyl 4-[3-[[2-[[3-ethoxy-3-oxo-2-(propan-2-ylsulfonylamino)propyl]amino]-2-oxoethyl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate has a molecular weight of 760.01 g/mol, XLogP of 3.95, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[2-[[3-ethoxy-3-oxo-2-(propan-2-ylsulfonylamino)propyl]amino]-2-oxoethyl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate is sourced from PubChem (CID 18330171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).