(2S)-1-methyl-2-[2-[1-methyl-4-[(2S,3R)-3-(4-methylpiperazin-1-yl)butan-2-yl]piperazin-2-yl]ethyl]-6-[[(2R)-1-methyl-4-propan-2-ylpiperazin-2-yl]methyl]-4-propan-2-ylpiperazine

C33H68N8 — CID 138578614

IUPAC(2S)-1-methyl-2-[2-[1-methyl-4-[(2S,3R)-3-(4-methylpiperazin-1-yl)butan-2-yl]piperazin-2-yl]ethyl]-6-[[(2R)-1-methyl-4-propan-2-ylpiperazin-2-yl]methyl]-4-propan-2-ylpiperazine
SMILESCC(C)N1CCN(C)[C@H](CC2CN(C(C)C)C[C@H](CCC3CN([C@@H](C)[C@@H](C)N4CCN(C)CC4)CCN3C)N2C)C1
InChIInChI=1S/C33H68N8/c1-26(2)39-19-15-36(9)32(24-39)21-33-25-41(27(3)4)23-31(37(33)10)12-11-30-22-40(20-16-35(30)8)29(6)28(5)38-17-13-34(7)14-18-38/h26-33H,11-25H2,1-10H3/t28-,29+,30?,31+,32-,33?/m1/s1
InChIKeyHXYQLRUDQQQWKT-VTKIROMVSA-N
MW576.96 g/mol
LogP2.21
Rot. Bonds10

About (2S)-1-methyl-2-[2-[1-methyl-4-[(2S,3R)-3-(4-methylpiperazin-1-yl)butan-2-yl]piperazin-2-yl]ethyl]-6-[[(2R)-1-methyl-4-propan-2-ylpiperazin-2-yl]methyl]-4-propan-2-ylpiperazine

(2S)-1-methyl-2-[2-[1-methyl-4-[(2S,3R)-3-(4-methylpiperazin-1-yl)butan-2-yl]piperazin-2-yl]ethyl]-6-[[(2R)-1-methyl-4-propan-2-ylpiperazin-2-yl]methyl]-4-propan-2-ylpiperazine (PubChem CID 138578614) has the molecular formula C33H68N8 and a molecular weight of 576.96 g/mol. Its IUPAC name is (2S)-1-methyl-2-[2-[1-methyl-4-[(2S,3R)-3-(4-methylpiperazin-1-yl)butan-2-yl]piperazin-2-yl]ethyl]-6-[[(2R)-1-methyl-4-propan-2-ylpiperazin-2-yl]methyl]-4-propan-2-ylpiperazine.

Molecular Properties

Compound Name(2S)-1-methyl-2-[2-[1-methyl-4-[(2S,3R)-3-(4-methylpiperazin-1-yl)butan-2-yl]piperazin-2-yl]ethyl]-6-[[(2R)-1-methyl-4-propan-2-ylpiperazin-2-yl]methyl]-4-propan-2-ylpiperazine
PubChem CID138578614
Molecular FormulaC33H68N8
Molecular Weight576.96 g/mol
Exact Mass576.56
IUPAC Name(2S)-1-methyl-2-[2-[1-methyl-4-[(2S,3R)-3-(4-methylpiperazin-1-yl)butan-2-yl]piperazin-2-yl]ethyl]-6-[[(2R)-1-methyl-4-propan-2-ylpiperazin-2-yl]methyl]-4-propan-2-ylpiperazine
SMILESCC(C)N1CCN(C)[C@H](CC2CN(C(C)C)C[C@H](CCC3CN([C@@H](C)[C@@H](C)N4CCN(C)CC4)CCN3C)N2C)C1
InChIInChI=1S/C33H68N8/c1-26(2)39-19-15-36(9)32(24-39)21-33-25-41(27(3)4)23-31(37(33)10)12-11-30-22-40(20-16-35(30)8)29(6)28(5)38-17-13-34(7)14-18-38/h26-33H,11-25H2,1-10H3/t28-,29+,30?,31+,32-,33?/m1/s1
InChIKeyHXYQLRUDQQQWKT-VTKIROMVSA-N
XLogP2.21
TPSA25.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.96
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (2S)-1-methyl-2-[2-[1-methyl-4-[(2S,3R)-3-(4-methylpiperazin-1-yl)butan-2-yl]piperazin-2-yl]ethyl]-6-[[(2R)-1-methyl-4-propan-2-ylpiperazin-2-yl]methyl]-4-propan-2-ylpiperazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-methyl-2-[2-[1-methyl-4-[(2S,3R)-3-(4-methylpiperazin-1-yl)butan-2-yl]piperazin-2-yl]ethyl]-6-[[(2R)-1-methyl-4-propan-2-ylpiperazin-2-yl]methyl]-4-propan-2-ylpiperazine?
The IUPAC name of (2S)-1-methyl-2-[2-[1-methyl-4-[(2S,3R)-3-(4-methylpiperazin-1-yl)butan-2-yl]piperazin-2-yl]ethyl]-6-[[(2R)-1-methyl-4-propan-2-ylpiperazin-2-yl]methyl]-4-propan-2-ylpiperazine (CID 138578614) is (2S)-1-methyl-2-[2-[1-methyl-4-[(2S,3R)-3-(4-methylpiperazin-1-yl)butan-2-yl]piperazin-2-yl]ethyl]-6-[[(2R)-1-methyl-4-propan-2-ylpiperazin-2-yl]methyl]-4-propan-2-ylpiperazine.
What is the SMILES notation for (2S)-1-methyl-2-[2-[1-methyl-4-[(2S,3R)-3-(4-methylpiperazin-1-yl)butan-2-yl]piperazin-2-yl]ethyl]-6-[[(2R)-1-methyl-4-propan-2-ylpiperazin-2-yl]methyl]-4-propan-2-ylpiperazine?
The canonical SMILES for (2S)-1-methyl-2-[2-[1-methyl-4-[(2S,3R)-3-(4-methylpiperazin-1-yl)butan-2-yl]piperazin-2-yl]ethyl]-6-[[(2R)-1-methyl-4-propan-2-ylpiperazin-2-yl]methyl]-4-propan-2-ylpiperazine is CC(C)N1CCN(C)[C@H](CC2CN(C(C)C)C[C@H](CCC3CN([C@@H](C)[C@@H](C)N4CCN(C)CC4)CCN3C)N2C)C1.
What is the InChIKey of (2S)-1-methyl-2-[2-[1-methyl-4-[(2S,3R)-3-(4-methylpiperazin-1-yl)butan-2-yl]piperazin-2-yl]ethyl]-6-[[(2R)-1-methyl-4-propan-2-ylpiperazin-2-yl]methyl]-4-propan-2-ylpiperazine?
The InChIKey is HXYQLRUDQQQWKT-VTKIROMVSA-N. The full InChI is InChI=1S/C33H68N8/c1-26(2)39-19-15-36(9)32(24-39)21-33-25-41(27(3)4)23-31(37(33)10)12-11-30-22-40(20-16-35(30)8)29(6)28(5)38-17-13-34(7)14-18-38/h26-33H,11-25H2,1-10H3/t28-,29+,30?,31+,32-,33?/m1/s1.
What are the key properties of (2S)-1-methyl-2-[2-[1-methyl-4-[(2S,3R)-3-(4-methylpiperazin-1-yl)butan-2-yl]piperazin-2-yl]ethyl]-6-[[(2R)-1-methyl-4-propan-2-ylpiperazin-2-yl]methyl]-4-propan-2-ylpiperazine?
(2S)-1-methyl-2-[2-[1-methyl-4-[(2S,3R)-3-(4-methylpiperazin-1-yl)butan-2-yl]piperazin-2-yl]ethyl]-6-[[(2R)-1-methyl-4-propan-2-ylpiperazin-2-yl]methyl]-4-propan-2-ylpiperazine has a molecular weight of 576.96 g/mol, XLogP of 2.21, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-methyl-2-[2-[1-methyl-4-[(2S,3R)-3-(4-methylpiperazin-1-yl)butan-2-yl]piperazin-2-yl]ethyl]-6-[[(2R)-1-methyl-4-propan-2-ylpiperazin-2-yl]methyl]-4-propan-2-ylpiperazine is sourced from PubChem (CID 138578614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).