tert-butyl (3R,5S)-3-[cyclopropyl-(5-propan-2-yl-2-pyridinyl)carbamoyl]-5-[[(2R)-1-ethoxy-4-methylpentan-2-yl]carbamoyl]piperidine-1-carboxylate

C31H50N4O5 — CID 59869082

IUPACtert-butyl (3R,5S)-3-[cyclopropyl-(5-propan-2-yl-2-pyridinyl)carbamoyl]-5-[[(2R)-1-ethoxy-4-methylpentan-2-yl]carbamoyl]piperidine-1-carboxylate
SMILESCCOC[C@@H](CC(C)C)NC(=O)[C@H]1C[C@@H](C(=O)N(c2ccc(C(C)C)cn2)C2CC2)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C31H50N4O5/c1-9-39-19-25(14-20(2)3)33-28(36)23-15-24(18-34(17-23)30(38)40-31(6,7)8)29(37)35(26-11-12-26)27-13-10-22(16-32-27)21(4)5/h10,13,16,20-21,23-26H,9,11-12,14-15,17-19H2,1-8H3,(H,33,36)/t23-,24+,25+/m0/s1
InChIKeyZAZIXCHBCVCEEM-ISJGIBHGSA-N
MW558.76 g/mol
LogP5.14
Rot. Bonds11

About tert-butyl (3R,5S)-3-[cyclopropyl-(5-propan-2-yl-2-pyridinyl)carbamoyl]-5-[[(2R)-1-ethoxy-4-methylpentan-2-yl]carbamoyl]piperidine-1-carboxylate

tert-butyl (3R,5S)-3-[cyclopropyl-(5-propan-2-yl-2-pyridinyl)carbamoyl]-5-[[(2R)-1-ethoxy-4-methylpentan-2-yl]carbamoyl]piperidine-1-carboxylate (PubChem CID 59869082) has the molecular formula C31H50N4O5 and a molecular weight of 558.76 g/mol. Its IUPAC name is tert-butyl (3R,5S)-3-[cyclopropyl-(5-propan-2-yl-2-pyridinyl)carbamoyl]-5-[[(2R)-1-ethoxy-4-methylpentan-2-yl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,5S)-3-[cyclopropyl-(5-propan-2-yl-2-pyridinyl)carbamoyl]-5-[[(2R)-1-ethoxy-4-methylpentan-2-yl]carbamoyl]piperidine-1-carboxylate
PubChem CID59869082
Molecular FormulaC31H50N4O5
Molecular Weight558.76 g/mol
Exact Mass558.38
IUPAC Nametert-butyl (3R,5S)-3-[cyclopropyl-(5-propan-2-yl-2-pyridinyl)carbamoyl]-5-[[(2R)-1-ethoxy-4-methylpentan-2-yl]carbamoyl]piperidine-1-carboxylate
SMILESCCOC[C@@H](CC(C)C)NC(=O)[C@H]1C[C@@H](C(=O)N(c2ccc(C(C)C)cn2)C2CC2)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C31H50N4O5/c1-9-39-19-25(14-20(2)3)33-28(36)23-15-24(18-34(17-23)30(38)40-31(6,7)8)29(37)35(26-11-12-26)27-13-10-22(16-32-27)21(4)5/h10,13,16,20-21,23-26H,9,11-12,14-15,17-19H2,1-8H3,(H,33,36)/t23-,24+,25+/m0/s1
InChIKeyZAZIXCHBCVCEEM-ISJGIBHGSA-N
XLogP5.14
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.76
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,5S)-3-[cyclopropyl-(5-propan-2-yl-2-pyridinyl)carbamoyl]-5-[[(2R)-1-ethoxy-4-methylpentan-2-yl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,5S)-3-[cyclopropyl-(5-propan-2-yl-2-pyridinyl)carbamoyl]-5-[[(2R)-1-ethoxy-4-methylpentan-2-yl]carbamoyl]piperidine-1-carboxylate (CID 59869082) is tert-butyl (3R,5S)-3-[cyclopropyl-(5-propan-2-yl-2-pyridinyl)carbamoyl]-5-[[(2R)-1-ethoxy-4-methylpentan-2-yl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,5S)-3-[cyclopropyl-(5-propan-2-yl-2-pyridinyl)carbamoyl]-5-[[(2R)-1-ethoxy-4-methylpentan-2-yl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,5S)-3-[cyclopropyl-(5-propan-2-yl-2-pyridinyl)carbamoyl]-5-[[(2R)-1-ethoxy-4-methylpentan-2-yl]carbamoyl]piperidine-1-carboxylate is CCOC[C@@H](CC(C)C)NC(=O)[C@H]1C[C@@H](C(=O)N(c2ccc(C(C)C)cn2)C2CC2)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R,5S)-3-[cyclopropyl-(5-propan-2-yl-2-pyridinyl)carbamoyl]-5-[[(2R)-1-ethoxy-4-methylpentan-2-yl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is ZAZIXCHBCVCEEM-ISJGIBHGSA-N. The full InChI is InChI=1S/C31H50N4O5/c1-9-39-19-25(14-20(2)3)33-28(36)23-15-24(18-34(17-23)30(38)40-31(6,7)8)29(37)35(26-11-12-26)27-13-10-22(16-32-27)21(4)5/h10,13,16,20-21,23-26H,9,11-12,14-15,17-19H2,1-8H3,(H,33,36)/t23-,24+,25+/m0/s1.
What are the key properties of tert-butyl (3R,5S)-3-[cyclopropyl-(5-propan-2-yl-2-pyridinyl)carbamoyl]-5-[[(2R)-1-ethoxy-4-methylpentan-2-yl]carbamoyl]piperidine-1-carboxylate?
tert-butyl (3R,5S)-3-[cyclopropyl-(5-propan-2-yl-2-pyridinyl)carbamoyl]-5-[[(2R)-1-ethoxy-4-methylpentan-2-yl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 558.76 g/mol, XLogP of 5.14, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,5S)-3-[cyclopropyl-(5-propan-2-yl-2-pyridinyl)carbamoyl]-5-[[(2R)-1-ethoxy-4-methylpentan-2-yl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 59869082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).