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

C34H60N4O8 — CID 18330177

IUPACtert-butyl 4-[3-[[2-[(4-ethoxy-4-oxobutan-2-yl)amino]-2-oxoethyl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate
SMILESCCOC(=O)CC(C)NC(=O)CNC(=O)C(CCC1CCN(C(=O)OC(C)(C)C)CC1)CCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C34H60N4O8/c1-9-44-29(40)22-24(2)36-28(39)23-35-30(41)27(12-10-25-14-18-37(19-15-25)31(42)45-33(3,4)5)13-11-26-16-20-38(21-17-26)32(43)46-34(6,7)8/h24-27H,9-23H2,1-8H3,(H,35,41)(H,36,39)
InChIKeyGDXBOTOJRSVQQS-UHFFFAOYSA-N
MW652.87 g/mol
LogP5.03
Rot. Bonds13

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

tert-butyl 4-[3-[[2-[(4-ethoxy-4-oxobutan-2-yl)amino]-2-oxoethyl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate (PubChem CID 18330177) has the molecular formula C34H60N4O8 and a molecular weight of 652.87 g/mol. Its IUPAC name is tert-butyl 4-[3-[[2-[(4-ethoxy-4-oxobutan-2-yl)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-[(4-ethoxy-4-oxobutan-2-yl)amino]-2-oxoethyl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate
PubChem CID18330177
Molecular FormulaC34H60N4O8
Molecular Weight652.87 g/mol
Exact Mass652.44
IUPAC Nametert-butyl 4-[3-[[2-[(4-ethoxy-4-oxobutan-2-yl)amino]-2-oxoethyl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate
SMILESCCOC(=O)CC(C)NC(=O)CNC(=O)C(CCC1CCN(C(=O)OC(C)(C)C)CC1)CCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C34H60N4O8/c1-9-44-29(40)22-24(2)36-28(39)23-35-30(41)27(12-10-25-14-18-37(19-15-25)31(42)45-33(3,4)5)13-11-26-16-20-38(21-17-26)32(43)46-34(6,7)8/h24-27H,9-23H2,1-8H3,(H,35,41)(H,36,39)
InChIKeyGDXBOTOJRSVQQS-UHFFFAOYSA-N
XLogP5.03
TPSA143.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.87
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[3-[[2-[(4-ethoxy-4-oxobutan-2-yl)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-[(4-ethoxy-4-oxobutan-2-yl)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-[(4-ethoxy-4-oxobutan-2-yl)amino]-2-oxoethyl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate (CID 18330177) is tert-butyl 4-[3-[[2-[(4-ethoxy-4-oxobutan-2-yl)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-[(4-ethoxy-4-oxobutan-2-yl)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-[(4-ethoxy-4-oxobutan-2-yl)amino]-2-oxoethyl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate is CCOC(=O)CC(C)NC(=O)CNC(=O)C(CCC1CCN(C(=O)OC(C)(C)C)CC1)CCC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[3-[[2-[(4-ethoxy-4-oxobutan-2-yl)amino]-2-oxoethyl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate?
The InChIKey is GDXBOTOJRSVQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H60N4O8/c1-9-44-29(40)22-24(2)36-28(39)23-35-30(41)27(12-10-25-14-18-37(19-15-25)31(42)45-33(3,4)5)13-11-26-16-20-38(21-17-26)32(43)46-34(6,7)8/h24-27H,9-23H2,1-8H3,(H,35,41)(H,36,39).
What are the key properties of tert-butyl 4-[3-[[2-[(4-ethoxy-4-oxobutan-2-yl)amino]-2-oxoethyl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate?
tert-butyl 4-[3-[[2-[(4-ethoxy-4-oxobutan-2-yl)amino]-2-oxoethyl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate has a molecular weight of 652.87 g/mol, XLogP of 5.03, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[2-[(4-ethoxy-4-oxobutan-2-yl)amino]-2-oxoethyl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate is sourced from PubChem (CID 18330177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).