(3S,5R)-5-N-cyclopropyl-3-N-[(2R)-1-ethoxy-4-methylpentan-2-yl]-5-N-(4-propan-2-ylphenyl)piperidine-3,5-dicarboxamide;hydrochloride

C27H44ClN3O3 — CID 118709231

IUPAC(3S,5R)-5-N-cyclopropyl-3-N-[(2R)-1-ethoxy-4-methylpentan-2-yl]-5-N-(4-propan-2-ylphenyl)piperidine-3,5-dicarboxamide;hydrochloride
SMILESCCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2ccc(C(C)C)cc2)C2CC2)C1.Cl
InChIInChI=1S/C27H43N3O3.ClH/c1-6-33-17-23(13-18(2)3)29-26(31)21-14-22(16-28-15-21)27(32)30(25-11-12-25)24-9-7-20(8-10-24)19(4)5;/h7-10,18-19,21-23,25,28H,6,11-17H2,1-5H3,(H,29,31);1H/t21-,22+,23+;/m0./s1
InChIKeyBZTKLUREFVVCRK-SLQRLHQASA-N
MW494.12 g/mol
LogP4.52
Rot. Bonds11

About (3S,5R)-5-N-cyclopropyl-3-N-[(2R)-1-ethoxy-4-methylpentan-2-yl]-5-N-(4-propan-2-ylphenyl)piperidine-3,5-dicarboxamide;hydrochloride

(3S,5R)-5-N-cyclopropyl-3-N-[(2R)-1-ethoxy-4-methylpentan-2-yl]-5-N-(4-propan-2-ylphenyl)piperidine-3,5-dicarboxamide;hydrochloride (PubChem CID 118709231) has the molecular formula C27H44ClN3O3 and a molecular weight of 494.12 g/mol. Its IUPAC name is (3S,5R)-5-N-cyclopropyl-3-N-[(2R)-1-ethoxy-4-methylpentan-2-yl]-5-N-(4-propan-2-ylphenyl)piperidine-3,5-dicarboxamide;hydrochloride.

Molecular Properties

Compound Name(3S,5R)-5-N-cyclopropyl-3-N-[(2R)-1-ethoxy-4-methylpentan-2-yl]-5-N-(4-propan-2-ylphenyl)piperidine-3,5-dicarboxamide;hydrochloride
PubChem CID118709231
Molecular FormulaC27H44ClN3O3
Molecular Weight494.12 g/mol
Exact Mass493.31
IUPAC Name(3S,5R)-5-N-cyclopropyl-3-N-[(2R)-1-ethoxy-4-methylpentan-2-yl]-5-N-(4-propan-2-ylphenyl)piperidine-3,5-dicarboxamide;hydrochloride
SMILESCCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2ccc(C(C)C)cc2)C2CC2)C1.Cl
InChIInChI=1S/C27H43N3O3.ClH/c1-6-33-17-23(13-18(2)3)29-26(31)21-14-22(16-28-15-21)27(32)30(25-11-12-25)24-9-7-20(8-10-24)19(4)5;/h7-10,18-19,21-23,25,28H,6,11-17H2,1-5H3,(H,29,31);1H/t21-,22+,23+;/m0./s1
InChIKeyBZTKLUREFVVCRK-SLQRLHQASA-N
XLogP4.52
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.12
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-N-cyclopropyl-3-N-[(2R)-1-ethoxy-4-methylpentan-2-yl]-5-N-(4-propan-2-ylphenyl)piperidine-3,5-dicarboxamide;hydrochloride?
The IUPAC name of (3S,5R)-5-N-cyclopropyl-3-N-[(2R)-1-ethoxy-4-methylpentan-2-yl]-5-N-(4-propan-2-ylphenyl)piperidine-3,5-dicarboxamide;hydrochloride (CID 118709231) is (3S,5R)-5-N-cyclopropyl-3-N-[(2R)-1-ethoxy-4-methylpentan-2-yl]-5-N-(4-propan-2-ylphenyl)piperidine-3,5-dicarboxamide;hydrochloride.
What is the SMILES notation for (3S,5R)-5-N-cyclopropyl-3-N-[(2R)-1-ethoxy-4-methylpentan-2-yl]-5-N-(4-propan-2-ylphenyl)piperidine-3,5-dicarboxamide;hydrochloride?
The canonical SMILES for (3S,5R)-5-N-cyclopropyl-3-N-[(2R)-1-ethoxy-4-methylpentan-2-yl]-5-N-(4-propan-2-ylphenyl)piperidine-3,5-dicarboxamide;hydrochloride is CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2ccc(C(C)C)cc2)C2CC2)C1.Cl.
What is the InChIKey of (3S,5R)-5-N-cyclopropyl-3-N-[(2R)-1-ethoxy-4-methylpentan-2-yl]-5-N-(4-propan-2-ylphenyl)piperidine-3,5-dicarboxamide;hydrochloride?
The InChIKey is BZTKLUREFVVCRK-SLQRLHQASA-N. The full InChI is InChI=1S/C27H43N3O3.ClH/c1-6-33-17-23(13-18(2)3)29-26(31)21-14-22(16-28-15-21)27(32)30(25-11-12-25)24-9-7-20(8-10-24)19(4)5;/h7-10,18-19,21-23,25,28H,6,11-17H2,1-5H3,(H,29,31);1H/t21-,22+,23+;/m0./s1.
What are the key properties of (3S,5R)-5-N-cyclopropyl-3-N-[(2R)-1-ethoxy-4-methylpentan-2-yl]-5-N-(4-propan-2-ylphenyl)piperidine-3,5-dicarboxamide;hydrochloride?
(3S,5R)-5-N-cyclopropyl-3-N-[(2R)-1-ethoxy-4-methylpentan-2-yl]-5-N-(4-propan-2-ylphenyl)piperidine-3,5-dicarboxamide;hydrochloride has a molecular weight of 494.12 g/mol, XLogP of 4.52, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-N-cyclopropyl-3-N-[(2R)-1-ethoxy-4-methylpentan-2-yl]-5-N-(4-propan-2-ylphenyl)piperidine-3,5-dicarboxamide;hydrochloride is sourced from PubChem (CID 118709231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).