(2S)-4-[4-(benzylamino)-3-(furan-2-carbonylamino)-4-oxobutyl]-2-tert-butylpiperazine-1-carboxylic acid

C25H34N4O5 — CID 126601769

IUPAC(2S)-4-[4-(benzylamino)-3-(furan-2-carbonylamino)-4-oxobutyl]-2-tert-butylpiperazine-1-carboxylic acid
SMILESCC(C)(C)[C@H]1CN(CCC(NC(=O)c2ccco2)C(=O)NCc2ccccc2)CCN1C(=O)O
InChIInChI=1S/C25H34N4O5/c1-25(2,3)21-17-28(13-14-29(21)24(32)33)12-11-19(27-23(31)20-10-7-15-34-20)22(30)26-16-18-8-5-4-6-9-18/h4-10,15,19,21H,11-14,16-17H2,1-3H3,(H,26,30)(H,27,31)(H,32,33)/t19?,21-/m1/s1
InChIKeyWDRLXZIUKXUCHV-VGAJERRHSA-N
MW470.57 g/mol
LogP2.79
Rot. Bonds8

About (2S)-4-[4-(benzylamino)-3-(furan-2-carbonylamino)-4-oxobutyl]-2-tert-butylpiperazine-1-carboxylic acid

(2S)-4-[4-(benzylamino)-3-(furan-2-carbonylamino)-4-oxobutyl]-2-tert-butylpiperazine-1-carboxylic acid (PubChem CID 126601769) has the molecular formula C25H34N4O5 and a molecular weight of 470.57 g/mol. Its IUPAC name is (2S)-4-[4-(benzylamino)-3-(furan-2-carbonylamino)-4-oxobutyl]-2-tert-butylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[4-(benzylamino)-3-(furan-2-carbonylamino)-4-oxobutyl]-2-tert-butylpiperazine-1-carboxylic acid
PubChem CID126601769
Molecular FormulaC25H34N4O5
Molecular Weight470.57 g/mol
Exact Mass470.25
IUPAC Name(2S)-4-[4-(benzylamino)-3-(furan-2-carbonylamino)-4-oxobutyl]-2-tert-butylpiperazine-1-carboxylic acid
SMILESCC(C)(C)[C@H]1CN(CCC(NC(=O)c2ccco2)C(=O)NCc2ccccc2)CCN1C(=O)O
InChIInChI=1S/C25H34N4O5/c1-25(2,3)21-17-28(13-14-29(21)24(32)33)12-11-19(27-23(31)20-10-7-15-34-20)22(30)26-16-18-8-5-4-6-9-18/h4-10,15,19,21H,11-14,16-17H2,1-3H3,(H,26,30)(H,27,31)(H,32,33)/t19?,21-/m1/s1
InChIKeyWDRLXZIUKXUCHV-VGAJERRHSA-N
XLogP2.79
TPSA115.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-(benzylcarbamoyl)-2-tert-butylpiperazine-1-carboxylic acid
CID 141407714
N-[1-(benzylamino)-1-oxo-3-piperazin-1-ylpropan-2-yl]furan-2-carboxamide;methyl 2-(furan-2-carbonylamino)-3-piperazin-1-ylpropanoate
CID 145259962
N-[1-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 55708734
N-[1-[2-(4-benzylpiperazin-1-yl)ethylamino]-1-oxopropan-2-yl]furan-2-carboxamide
CID 134015009
N-[1-[3-(4-methylpiperidin-1-yl)propylamino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 46523666
N-[1-[(2-amino-2-methylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 119629009
N-[1-[(2-methyl-2-phenylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 55612800
N-[(2S)-1-oxo-3-phenyl-1-(prop-2-ynylamino)propan-2-yl]furan-2-carboxamide
CID 30600892
N-[1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 71934697
N-[(2R)-1-[2-(2-methylpropanoylamino)ethylamino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 31011970
N-[1-(3,3-diphenylpropylamino)-1-oxopropan-2-yl]furan-2-carboxamide
CID 24665013
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (2R)-2-(furan-2-carbonylamino)propanoate
CID 2459579

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[4-(benzylamino)-3-(furan-2-carbonylamino)-4-oxobutyl]-2-tert-butylpiperazine-1-carboxylic acid?
The IUPAC name of (2S)-4-[4-(benzylamino)-3-(furan-2-carbonylamino)-4-oxobutyl]-2-tert-butylpiperazine-1-carboxylic acid (CID 126601769) is (2S)-4-[4-(benzylamino)-3-(furan-2-carbonylamino)-4-oxobutyl]-2-tert-butylpiperazine-1-carboxylic acid.
What is the SMILES notation for (2S)-4-[4-(benzylamino)-3-(furan-2-carbonylamino)-4-oxobutyl]-2-tert-butylpiperazine-1-carboxylic acid?
The canonical SMILES for (2S)-4-[4-(benzylamino)-3-(furan-2-carbonylamino)-4-oxobutyl]-2-tert-butylpiperazine-1-carboxylic acid is CC(C)(C)[C@H]1CN(CCC(NC(=O)c2ccco2)C(=O)NCc2ccccc2)CCN1C(=O)O.
What is the InChIKey of (2S)-4-[4-(benzylamino)-3-(furan-2-carbonylamino)-4-oxobutyl]-2-tert-butylpiperazine-1-carboxylic acid?
The InChIKey is WDRLXZIUKXUCHV-VGAJERRHSA-N. The full InChI is InChI=1S/C25H34N4O5/c1-25(2,3)21-17-28(13-14-29(21)24(32)33)12-11-19(27-23(31)20-10-7-15-34-20)22(30)26-16-18-8-5-4-6-9-18/h4-10,15,19,21H,11-14,16-17H2,1-3H3,(H,26,30)(H,27,31)(H,32,33)/t19?,21-/m1/s1.
What are the key properties of (2S)-4-[4-(benzylamino)-3-(furan-2-carbonylamino)-4-oxobutyl]-2-tert-butylpiperazine-1-carboxylic acid?
(2S)-4-[4-(benzylamino)-3-(furan-2-carbonylamino)-4-oxobutyl]-2-tert-butylpiperazine-1-carboxylic acid has a molecular weight of 470.57 g/mol, XLogP of 2.79, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[4-(benzylamino)-3-(furan-2-carbonylamino)-4-oxobutyl]-2-tert-butylpiperazine-1-carboxylic acid is sourced from PubChem (CID 126601769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).