3-methylbutyl 1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidine-4-carboxylate

C25H45N3O4 — CID 138685695

IUPAC3-methylbutyl 1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidine-4-carboxylate
SMILESCC(C)CCOC(=O)C1CCN(C(=O)[C@H](CC(C)C)N2CCN[C@@H](CC(C)C)C2=O)CC1
InChIInChI=1S/C25H45N3O4/c1-17(2)9-14-32-25(31)20-7-11-27(12-8-20)24(30)22(16-19(5)6)28-13-10-26-21(23(28)29)15-18(3)4/h17-22,26H,7-16H2,1-6H3/t21-,22-/m0/s1
InChIKeyAZFCXWREBAQGTO-VXKWHMMOSA-N
MW451.65 g/mol
LogP3.08
Rot. Bonds10

About 3-methylbutyl 1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidine-4-carboxylate

3-methylbutyl 1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidine-4-carboxylate (PubChem CID 138685695) has the molecular formula C25H45N3O4 and a molecular weight of 451.65 g/mol. Its IUPAC name is 3-methylbutyl 1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Name3-methylbutyl 1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidine-4-carboxylate
PubChem CID138685695
Molecular FormulaC25H45N3O4
Molecular Weight451.65 g/mol
Exact Mass451.34
IUPAC Name3-methylbutyl 1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidine-4-carboxylate
SMILESCC(C)CCOC(=O)C1CCN(C(=O)[C@H](CC(C)C)N2CCN[C@@H](CC(C)C)C2=O)CC1
InChIInChI=1S/C25H45N3O4/c1-17(2)9-14-32-25(31)20-7-11-27(12-8-20)24(30)22(16-19(5)6)28-13-10-26-21(23(28)29)15-18(3)4/h17-22,26H,7-16H2,1-6H3/t21-,22-/m0/s1
InChIKeyAZFCXWREBAQGTO-VXKWHMMOSA-N
XLogP3.08
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.65
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidine-4-carboxylate?
The IUPAC name of 3-methylbutyl 1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidine-4-carboxylate (CID 138685695) is 3-methylbutyl 1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidine-4-carboxylate.
What is the SMILES notation for 3-methylbutyl 1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidine-4-carboxylate?
The canonical SMILES for 3-methylbutyl 1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidine-4-carboxylate is CC(C)CCOC(=O)C1CCN(C(=O)[C@H](CC(C)C)N2CCN[C@@H](CC(C)C)C2=O)CC1.
What is the InChIKey of 3-methylbutyl 1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidine-4-carboxylate?
The InChIKey is AZFCXWREBAQGTO-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H45N3O4/c1-17(2)9-14-32-25(31)20-7-11-27(12-8-20)24(30)22(16-19(5)6)28-13-10-26-21(23(28)29)15-18(3)4/h17-22,26H,7-16H2,1-6H3/t21-,22-/m0/s1.
What are the key properties of 3-methylbutyl 1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidine-4-carboxylate?
3-methylbutyl 1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidine-4-carboxylate has a molecular weight of 451.65 g/mol, XLogP of 3.08, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 138685695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).