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

C27H41N3O4 — CID 138685881

IUPAC[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl] 2-phenylacetate
SMILESCC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC(OC(=O)Cc3ccccc3)CC2)C1=O
InChIInChI=1S/C27H41N3O4/c1-19(2)16-23-26(32)30(15-12-28-23)24(17-20(3)4)27(33)29-13-10-22(11-14-29)34-25(31)18-21-8-6-5-7-9-21/h5-9,19-20,22-24,28H,10-18H2,1-4H3/t23-,24-/m0/s1
InChIKeyAUEXZGLRNYOHHA-ZEQRLZLVSA-N
MW471.64 g/mol
LogP3.02
Rot. Bonds9

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

[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl] 2-phenylacetate (PubChem CID 138685881) has the molecular formula C27H41N3O4 and a molecular weight of 471.64 g/mol. Its IUPAC name is [1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl] 2-phenylacetate.

Molecular Properties

Compound Name[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl] 2-phenylacetate
PubChem CID138685881
Molecular FormulaC27H41N3O4
Molecular Weight471.64 g/mol
Exact Mass471.31
IUPAC Name[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl] 2-phenylacetate
SMILESCC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC(OC(=O)Cc3ccccc3)CC2)C1=O
InChIInChI=1S/C27H41N3O4/c1-19(2)16-23-26(32)30(15-12-28-23)24(17-20(3)4)27(33)29-13-10-22(11-14-29)34-25(31)18-21-8-6-5-7-9-21/h5-9,19-20,22-24,28H,10-18H2,1-4H3/t23-,24-/m0/s1
InChIKeyAUEXZGLRNYOHHA-ZEQRLZLVSA-N
XLogP3.02
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.64
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl] 2-phenylacetate?
The IUPAC name of [1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl] 2-phenylacetate (CID 138685881) is [1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl] 2-phenylacetate.
What is the SMILES notation for [1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl] 2-phenylacetate?
The canonical SMILES for [1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl] 2-phenylacetate is CC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC(OC(=O)Cc3ccccc3)CC2)C1=O.
What is the InChIKey of [1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl] 2-phenylacetate?
The InChIKey is AUEXZGLRNYOHHA-ZEQRLZLVSA-N. The full InChI is InChI=1S/C27H41N3O4/c1-19(2)16-23-26(32)30(15-12-28-23)24(17-20(3)4)27(33)29-13-10-22(11-14-29)34-25(31)18-21-8-6-5-7-9-21/h5-9,19-20,22-24,28H,10-18H2,1-4H3/t23-,24-/m0/s1.
What are the key properties of [1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl] 2-phenylacetate?
[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl] 2-phenylacetate has a molecular weight of 471.64 g/mol, XLogP of 3.02, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl] 2-phenylacetate is sourced from PubChem (CID 138685881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).