benzyl (3S)-3-methyl-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[(2S)-2-methylpiperazin-1-yl]ethyl]piperazine-1-carboxylate

C40H70N8O6 — CID 160553171

IUPACbenzyl (3S)-3-methyl-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[(2S)-2-methylpiperazin-1-yl]ethyl]piperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OCc2ccccc2)CCN1CCN1CCN(C(=O)OC(C)(C)C)CC1.C[C@H]1CNCCN1CCN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C24H38N4O4.C16H32N4O2/c1-20-18-28(22(29)31-19-21-8-6-5-7-9-21)17-16-26(20)13-10-25-11-14-27(15-12-25)23(30)32-24(2,3)4;1-14-13-17-5-6-19(14)10-7-18-8-11-20(12-9-18)15(21)22-16(2,3)4/h5-9,20H,10-19H2,1-4H3;14,17H,5-13H2,1-4H3/t20-;14-/m00/s1
InChIKeyQYILUBHHNXJBBX-QUJONECCSA-N
MW759.05 g/mol
LogP3.71
Rot. Bonds8

About benzyl (3S)-3-methyl-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[(2S)-2-methylpiperazin-1-yl]ethyl]piperazine-1-carboxylate

benzyl (3S)-3-methyl-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[(2S)-2-methylpiperazin-1-yl]ethyl]piperazine-1-carboxylate (PubChem CID 160553171) has the molecular formula C40H70N8O6 and a molecular weight of 759.05 g/mol. Its IUPAC name is benzyl (3S)-3-methyl-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[(2S)-2-methylpiperazin-1-yl]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-3-methyl-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[(2S)-2-methylpiperazin-1-yl]ethyl]piperazine-1-carboxylate
PubChem CID160553171
Molecular FormulaC40H70N8O6
Molecular Weight759.05 g/mol
Exact Mass758.54
IUPAC Namebenzyl (3S)-3-methyl-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[(2S)-2-methylpiperazin-1-yl]ethyl]piperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OCc2ccccc2)CCN1CCN1CCN(C(=O)OC(C)(C)C)CC1.C[C@H]1CNCCN1CCN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C24H38N4O4.C16H32N4O2/c1-20-18-28(22(29)31-19-21-8-6-5-7-9-21)17-16-26(20)13-10-25-11-14-27(15-12-25)23(30)32-24(2,3)4;1-14-13-17-5-6-19(14)10-7-18-8-11-20(12-9-18)15(21)22-16(2,3)4/h5-9,20H,10-19H2,1-4H3;14,17H,5-13H2,1-4H3/t20-;14-/m00/s1
InChIKeyQYILUBHHNXJBBX-QUJONECCSA-N
XLogP3.71
TPSA113.61 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.05
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze benzyl (3S)-3-methyl-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[(2S)-2-methylpiperazin-1-yl]ethyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-methyl-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[(2S)-2-methylpiperazin-1-yl]ethyl]piperazine-1-carboxylate?
The IUPAC name of benzyl (3S)-3-methyl-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[(2S)-2-methylpiperazin-1-yl]ethyl]piperazine-1-carboxylate (CID 160553171) is benzyl (3S)-3-methyl-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[(2S)-2-methylpiperazin-1-yl]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl (3S)-3-methyl-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[(2S)-2-methylpiperazin-1-yl]ethyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl (3S)-3-methyl-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[(2S)-2-methylpiperazin-1-yl]ethyl]piperazine-1-carboxylate is C[C@H]1CN(C(=O)OCc2ccccc2)CCN1CCN1CCN(C(=O)OC(C)(C)C)CC1.C[C@H]1CNCCN1CCN1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of benzyl (3S)-3-methyl-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[(2S)-2-methylpiperazin-1-yl]ethyl]piperazine-1-carboxylate?
The InChIKey is QYILUBHHNXJBBX-QUJONECCSA-N. The full InChI is InChI=1S/C24H38N4O4.C16H32N4O2/c1-20-18-28(22(29)31-19-21-8-6-5-7-9-21)17-16-26(20)13-10-25-11-14-27(15-12-25)23(30)32-24(2,3)4;1-14-13-17-5-6-19(14)10-7-18-8-11-20(12-9-18)15(21)22-16(2,3)4/h5-9,20H,10-19H2,1-4H3;14,17H,5-13H2,1-4H3/t20-;14-/m00/s1.
What are the key properties of benzyl (3S)-3-methyl-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[(2S)-2-methylpiperazin-1-yl]ethyl]piperazine-1-carboxylate?
benzyl (3S)-3-methyl-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[(2S)-2-methylpiperazin-1-yl]ethyl]piperazine-1-carboxylate has a molecular weight of 759.05 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-methyl-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[(2S)-2-methylpiperazin-1-yl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 160553171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).