(3S)-1-[(2S)-4-methyl-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one

C26H47N5O3 — CID 138685553

IUPAC(3S)-1-[(2S)-4-methyl-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
SMILESCC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC(CC(=O)N3CCN(C)CC3)CC2)C1=O
InChIInChI=1S/C26H47N5O3/c1-19(2)16-22-25(33)31(11-8-27-22)23(17-20(3)4)26(34)30-9-6-21(7-10-30)18-24(32)29-14-12-28(5)13-15-29/h19-23,27H,6-18H2,1-5H3/t22-,23-/m0/s1
InChIKeyDHBSEHPJTVXEIZ-GOTSBHOMSA-N
MW477.69 g/mol
LogP1.65
Rot. Bonds8

About (3S)-1-[(2S)-4-methyl-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one

(3S)-1-[(2S)-4-methyl-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one (PubChem CID 138685553) has the molecular formula C26H47N5O3 and a molecular weight of 477.69 g/mol. Its IUPAC name is (3S)-1-[(2S)-4-methyl-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one.

Molecular Properties

Compound Name(3S)-1-[(2S)-4-methyl-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
PubChem CID138685553
Molecular FormulaC26H47N5O3
Molecular Weight477.69 g/mol
Exact Mass477.37
IUPAC Name(3S)-1-[(2S)-4-methyl-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
SMILESCC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC(CC(=O)N3CCN(C)CC3)CC2)C1=O
InChIInChI=1S/C26H47N5O3/c1-19(2)16-22-25(33)31(11-8-27-22)23(17-20(3)4)26(34)30-9-6-21(7-10-30)18-24(32)29-14-12-28(5)13-15-29/h19-23,27H,6-18H2,1-5H3/t22-,23-/m0/s1
InChIKeyDHBSEHPJTVXEIZ-GOTSBHOMSA-N
XLogP1.65
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.69
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-1-[(2S)-4-methyl-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2S)-4-methyl-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
The IUPAC name of (3S)-1-[(2S)-4-methyl-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one (CID 138685553) is (3S)-1-[(2S)-4-methyl-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one.
What is the SMILES notation for (3S)-1-[(2S)-4-methyl-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
The canonical SMILES for (3S)-1-[(2S)-4-methyl-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one is CC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC(CC(=O)N3CCN(C)CC3)CC2)C1=O.
What is the InChIKey of (3S)-1-[(2S)-4-methyl-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
The InChIKey is DHBSEHPJTVXEIZ-GOTSBHOMSA-N. The full InChI is InChI=1S/C26H47N5O3/c1-19(2)16-22-25(33)31(11-8-27-22)23(17-20(3)4)26(34)30-9-6-21(7-10-30)18-24(32)29-14-12-28(5)13-15-29/h19-23,27H,6-18H2,1-5H3/t22-,23-/m0/s1.
What are the key properties of (3S)-1-[(2S)-4-methyl-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
(3S)-1-[(2S)-4-methyl-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one has a molecular weight of 477.69 g/mol, XLogP of 1.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2S)-4-methyl-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one is sourced from PubChem (CID 138685553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).