benzyl N-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-oxopiperazin-1-yl]-2-oxoethyl]carbamate

C23H34N4O6 — CID 173251100

IUPACbenzyl N-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-oxopiperazin-1-yl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCC1C(=O)NCCN1C(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C23H34N4O6/c1-23(2,3)33-22(31)25-12-8-7-11-18-20(29)24-13-14-27(18)19(28)15-26-21(30)32-16-17-9-5-4-6-10-17/h4-6,9-10,18H,7-8,11-16H2,1-3H3,(H,24,29)(H,25,31)(H,26,30)
InChIKeyIVYXQBSCVIEUEF-UHFFFAOYSA-N
MW462.55 g/mol
LogP1.93
Rot. Bonds9

About benzyl N-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-oxopiperazin-1-yl]-2-oxoethyl]carbamate

benzyl N-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-oxopiperazin-1-yl]-2-oxoethyl]carbamate (PubChem CID 173251100) has the molecular formula C23H34N4O6 and a molecular weight of 462.55 g/mol. Its IUPAC name is benzyl N-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-oxopiperazin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-oxopiperazin-1-yl]-2-oxoethyl]carbamate
PubChem CID173251100
Molecular FormulaC23H34N4O6
Molecular Weight462.55 g/mol
Exact Mass462.25
IUPAC Namebenzyl N-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-oxopiperazin-1-yl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCC1C(=O)NCCN1C(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C23H34N4O6/c1-23(2,3)33-22(31)25-12-8-7-11-18-20(29)24-13-14-27(18)19(28)15-26-21(30)32-16-17-9-5-4-6-10-17/h4-6,9-10,18H,7-8,11-16H2,1-3H3,(H,24,29)(H,25,31)(H,26,30)
InChIKeyIVYXQBSCVIEUEF-UHFFFAOYSA-N
XLogP1.93
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl N-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-oxopiperazin-1-yl]-2-oxoethyl]carbamate with MolForge

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

Launch Full Analysis

Related Compounds

benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
tritert-butyl 10-[6-(phenylmethoxycarbonylamino)hexanoyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 118541021
benzyl N-[4-(2,5-dioxopyrrolidin-3-yl)butyl]carbamate
CID 132991970
tert-butyl 5-(phenylmethoxycarbonylamino)pentanoate
CID 10638439
benzyl N-[5-[(2S)-3-oxoaziridin-2-yl]pentyl]carbamate
CID 122390563
2-[3-(3-aminopropyl)-2-oxo-4-[2-(phenylmethoxycarbonylamino)acetyl]piperazin-1-yl]acetic acid
CID 22435562
benzyl 2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetate
CID 23278389
benzyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]propyl]carbamate
CID 146599653
benzyl N-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]ethyl]carbamate
CID 177028190
benzyl (4S)-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,5-dioxo-1,3-oxazolidine-3-carboxylate
CID 131699861
tert-butyl 3-methyl-2-[2-(phenylmethoxycarbonylamino)ethyl]azepane-1-carboxylate
CID 118488060
benzyl N-[3-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propyl]carbamate
CID 171775368

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-oxopiperazin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of benzyl N-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-oxopiperazin-1-yl]-2-oxoethyl]carbamate (CID 173251100) is benzyl N-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-oxopiperazin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-oxopiperazin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for benzyl N-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-oxopiperazin-1-yl]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCCCCC1C(=O)NCCN1C(=O)CNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-oxopiperazin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is IVYXQBSCVIEUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O6/c1-23(2,3)33-22(31)25-12-8-7-11-18-20(29)24-13-14-27(18)19(28)15-26-21(30)32-16-17-9-5-4-6-10-17/h4-6,9-10,18H,7-8,11-16H2,1-3H3,(H,24,29)(H,25,31)(H,26,30).
What are the key properties of benzyl N-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-oxopiperazin-1-yl]-2-oxoethyl]carbamate?
benzyl N-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-oxopiperazin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 462.55 g/mol, XLogP of 1.93, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-oxopiperazin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 173251100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).