N-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide

C17H26N2O5S — CID 51472064

IUPACN-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
SMILESCCCN(C(=O)[C@@H](NC(=O)c1ccco1)C(C)C)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H26N2O5S/c1-4-8-19(13-7-10-25(22,23)11-13)17(21)15(12(2)3)18-16(20)14-6-5-9-24-14/h5-6,9,12-13,15H,4,7-8,10-11H2,1-3H3,(H,18,20)/t13-,15+/m1/s1
InChIKeyVLGYSMXWVDRWKU-HIFRSBDPSA-N
MW370.47 g/mol
LogP1.46
Rot. Bonds7

About N-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide

N-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide (PubChem CID 51472064) has the molecular formula C17H26N2O5S and a molecular weight of 370.47 g/mol. Its IUPAC name is N-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
PubChem CID51472064
Molecular FormulaC17H26N2O5S
Molecular Weight370.47 g/mol
Exact Mass370.16
IUPAC NameN-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
SMILESCCCN(C(=O)[C@@H](NC(=O)c1ccco1)C(C)C)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H26N2O5S/c1-4-8-19(13-7-10-25(22,23)11-13)17(21)15(12(2)3)18-16(20)14-6-5-9-24-14/h5-6,9,12-13,15H,4,7-8,10-11H2,1-3H3,(H,18,20)/t13-,15+/m1/s1
InChIKeyVLGYSMXWVDRWKU-HIFRSBDPSA-N
XLogP1.46
TPSA96.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 55926331
N-(1,1-dioxothiolan-3-yl)-2-methyl-N-propylpropanamide
CID 86977043
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 55316561
N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboxamide
CID 108989783
N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)-3-methylbutanamide
CID 3759925
2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(furan-2-yl)ethanone
CID 43227354
N-[1-[(1,1-dioxothiolan-3-yl)-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 51238302
N-(1,1-dioxothiolan-3-yl)-N-methylfuran-2-carboxamide
CID 2790131
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] (2S)-2-benzamido-3-methylbutanoate
CID 55937155
N-[1-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 4884407
N-[(2S)-1-[[4-(dimethylamino)phenyl]methyl-methylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 34746254
2-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylbenzamide
CID 41073361

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide (CID 51472064) is N-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide is CCCN(C(=O)[C@@H](NC(=O)c1ccco1)C(C)C)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide?
The InChIKey is VLGYSMXWVDRWKU-HIFRSBDPSA-N. The full InChI is InChI=1S/C17H26N2O5S/c1-4-8-19(13-7-10-25(22,23)11-13)17(21)15(12(2)3)18-16(20)14-6-5-9-24-14/h5-6,9,12-13,15H,4,7-8,10-11H2,1-3H3,(H,18,20)/t13-,15+/m1/s1.
What are the key properties of N-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide?
N-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide has a molecular weight of 370.47 g/mol, XLogP of 1.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide is sourced from PubChem (CID 51472064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).