2-[1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetic acid

C21H37N3O4 — CID 138685483

IUPAC2-[1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetic acid
SMILESCC(C)CC(C(=O)N1CCC(CC(=O)O)CC1)N1CCN[C@@H](CC(C)C)C1=O
InChIInChI=1S/C21H37N3O4/c1-14(2)11-17-20(27)24(10-7-22-17)18(12-15(3)4)21(28)23-8-5-16(6-9-23)13-19(25)26/h14-18,22H,5-13H2,1-4H3,(H,25,26)/t17-,18?/m0/s1
InChIKeyOHSNSESNPPPFND-ZENAZSQFSA-N
MW395.54 g/mol
LogP1.96
Rot. Bonds8

About 2-[1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetic acid

2-[1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetic acid (PubChem CID 138685483) has the molecular formula C21H37N3O4 and a molecular weight of 395.54 g/mol. Its IUPAC name is 2-[1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetic acid
PubChem CID138685483
Molecular FormulaC21H37N3O4
Molecular Weight395.54 g/mol
Exact Mass395.28
IUPAC Name2-[1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetic acid
SMILESCC(C)CC(C(=O)N1CCC(CC(=O)O)CC1)N1CCN[C@@H](CC(C)C)C1=O
InChIInChI=1S/C21H37N3O4/c1-14(2)11-17-20(27)24(10-7-22-17)18(12-15(3)4)21(28)23-8-5-16(6-9-23)13-19(25)26/h14-18,22H,5-13H2,1-4H3,(H,25,26)/t17-,18?/m0/s1
InChIKeyOHSNSESNPPPFND-ZENAZSQFSA-N
XLogP1.96
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.54
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetic acid (CID 138685483) is 2-[1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetic acid is CC(C)CC(C(=O)N1CCC(CC(=O)O)CC1)N1CCN[C@@H](CC(C)C)C1=O.
What is the InChIKey of 2-[1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetic acid?
The InChIKey is OHSNSESNPPPFND-ZENAZSQFSA-N. The full InChI is InChI=1S/C21H37N3O4/c1-14(2)11-17-20(27)24(10-7-22-17)18(12-15(3)4)21(28)23-8-5-16(6-9-23)13-19(25)26/h14-18,22H,5-13H2,1-4H3,(H,25,26)/t17-,18?/m0/s1.
What are the key properties of 2-[1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetic acid?
2-[1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetic acid has a molecular weight of 395.54 g/mol, XLogP of 1.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 138685483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).