tert-butyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(4-oxo-4-piperazin-1-ylbutyl)amino]acetate;formic acid

C23H44N4O7 — CID 175532027

IUPACtert-butyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(4-oxo-4-piperazin-1-ylbutyl)amino]acetate;formic acid
SMILESCC(C)(C)OC(=O)CN(CCCNC(=O)OC(C)(C)C)CCCC(=O)N1CCNCC1.O=CO
InChIInChI=1S/C22H42N4O5.CH2O2/c1-21(2,3)30-19(28)17-25(14-8-10-24-20(29)31-22(4,5)6)13-7-9-18(27)26-15-11-23-12-16-26;2-1-3/h23H,7-17H2,1-6H3,(H,24,29);1H,(H,2,3)
InChIKeyVIXXAWFYHDYBEN-UHFFFAOYSA-N
MW488.63 g/mol
LogP1.46
Rot. Bonds10

About tert-butyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(4-oxo-4-piperazin-1-ylbutyl)amino]acetate;formic acid

tert-butyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(4-oxo-4-piperazin-1-ylbutyl)amino]acetate;formic acid (PubChem CID 175532027) has the molecular formula C23H44N4O7 and a molecular weight of 488.63 g/mol. Its IUPAC name is tert-butyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(4-oxo-4-piperazin-1-ylbutyl)amino]acetate;formic acid.

Molecular Properties

Compound Nametert-butyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(4-oxo-4-piperazin-1-ylbutyl)amino]acetate;formic acid
PubChem CID175532027
Molecular FormulaC23H44N4O7
Molecular Weight488.63 g/mol
Exact Mass488.32
IUPAC Nametert-butyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(4-oxo-4-piperazin-1-ylbutyl)amino]acetate;formic acid
SMILESCC(C)(C)OC(=O)CN(CCCNC(=O)OC(C)(C)C)CCCC(=O)N1CCNCC1.O=CO
InChIInChI=1S/C22H42N4O5.CH2O2/c1-21(2,3)30-19(28)17-25(14-8-10-24-20(29)31-22(4,5)6)13-7-9-18(27)26-15-11-23-12-16-26;2-1-3/h23H,7-17H2,1-6H3,(H,24,29);1H,(H,2,3)
InChIKeyVIXXAWFYHDYBEN-UHFFFAOYSA-N
XLogP1.46
TPSA137.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(4-oxo-4-piperazin-1-ylbutyl)amino]acetate;formic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-(4-oxo-4-piperazin-1-ylbutyl)carbamate
CID 50986503
tert-butyl N-(5-oxo-5-pyrrolidin-1-ylpentyl)carbamate
CID 22027804
tert-butyl N-[4-(azepan-1-yl)-4-oxobutyl]carbamate
CID 24688946
tert-butyl N-(4-piperazin-1-ylbutyl)carbamate
CID 4134691
3-[2-carboxyethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoic acid
CID 169130897
2-[carboxymethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetic acid
CID 141486592
3-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoic acid
CID 71722610
formic acid;2-[nonyl-[2-[nonyl(octyl)amino]ethyl]amino]-1-piperazin-1-ylethanone
CID 168924589
tert-butyl N-[4-[4-[bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl]carbamate
CID 170606638
tert-butyl N-[2-(1,4-diazepane-1-carbothioylamino)ethyl]carbamate
CID 84557436
tert-butyl N-[4-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-4-oxobutyl]carbamate
CID 55447166
4-[bis(2-methoxyethyl)amino]-1-piperazin-1-ylbutan-1-one
CID 39286712

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(4-oxo-4-piperazin-1-ylbutyl)amino]acetate;formic acid?
The IUPAC name of tert-butyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(4-oxo-4-piperazin-1-ylbutyl)amino]acetate;formic acid (CID 175532027) is tert-butyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(4-oxo-4-piperazin-1-ylbutyl)amino]acetate;formic acid.
What is the SMILES notation for tert-butyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(4-oxo-4-piperazin-1-ylbutyl)amino]acetate;formic acid?
The canonical SMILES for tert-butyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(4-oxo-4-piperazin-1-ylbutyl)amino]acetate;formic acid is CC(C)(C)OC(=O)CN(CCCNC(=O)OC(C)(C)C)CCCC(=O)N1CCNCC1.O=CO.
What is the InChIKey of tert-butyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(4-oxo-4-piperazin-1-ylbutyl)amino]acetate;formic acid?
The InChIKey is VIXXAWFYHDYBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N4O5.CH2O2/c1-21(2,3)30-19(28)17-25(14-8-10-24-20(29)31-22(4,5)6)13-7-9-18(27)26-15-11-23-12-16-26;2-1-3/h23H,7-17H2,1-6H3,(H,24,29);1H,(H,2,3).
What are the key properties of tert-butyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(4-oxo-4-piperazin-1-ylbutyl)amino]acetate;formic acid?
tert-butyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(4-oxo-4-piperazin-1-ylbutyl)amino]acetate;formic acid has a molecular weight of 488.63 g/mol, XLogP of 1.46, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(4-oxo-4-piperazin-1-ylbutyl)amino]acetate;formic acid is sourced from PubChem (CID 175532027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).