N'-[(2S,3R)-4-[furan-2-ylsulfonyl-[(2S)-2-hydroxypropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-N-methylbutanediamide

C22H31N3O7S — CID 44581785

IUPACN'-[(2S,3R)-4-[furan-2-ylsulfonyl-[(2S)-2-hydroxypropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-N-methylbutanediamide
SMILESCNC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(C[C@H](C)O)S(=O)(=O)c1ccco1
InChIInChI=1S/C22H31N3O7S/c1-16(26)14-25(33(30,31)22-9-6-12-32-22)15-19(27)18(13-17-7-4-3-5-8-17)24-21(29)11-10-20(28)23-2/h3-9,12,16,18-19,26-27H,10-11,13-15H2,1-2H3,(H,23,28)(H,24,29)/t16-,18-,19+/m0/s1
InChIKeyJDVGPVUPVOHYRZ-YTQUADARSA-N
MW481.57 g/mol
LogP0.27
Rot. Bonds13

About N'-[(2S,3R)-4-[furan-2-ylsulfonyl-[(2S)-2-hydroxypropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-N-methylbutanediamide

N'-[(2S,3R)-4-[furan-2-ylsulfonyl-[(2S)-2-hydroxypropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-N-methylbutanediamide (PubChem CID 44581785) has the molecular formula C22H31N3O7S and a molecular weight of 481.57 g/mol. Its IUPAC name is N'-[(2S,3R)-4-[furan-2-ylsulfonyl-[(2S)-2-hydroxypropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-N-methylbutanediamide.

Molecular Properties

Compound NameN'-[(2S,3R)-4-[furan-2-ylsulfonyl-[(2S)-2-hydroxypropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-N-methylbutanediamide
PubChem CID44581785
Molecular FormulaC22H31N3O7S
Molecular Weight481.57 g/mol
Exact Mass481.19
IUPAC NameN'-[(2S,3R)-4-[furan-2-ylsulfonyl-[(2S)-2-hydroxypropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-N-methylbutanediamide
SMILESCNC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(C[C@H](C)O)S(=O)(=O)c1ccco1
InChIInChI=1S/C22H31N3O7S/c1-16(26)14-25(33(30,31)22-9-6-12-32-22)15-19(27)18(13-17-7-4-3-5-8-17)24-21(29)11-10-20(28)23-2/h3-9,12,16,18-19,26-27H,10-11,13-15H2,1-2H3,(H,23,28)(H,24,29)/t16-,18-,19+/m0/s1
InChIKeyJDVGPVUPVOHYRZ-YTQUADARSA-N
XLogP0.27
TPSA149.18 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 50.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-{(1s,2r)-1-Benzyl-3-[(Cyclopropylmethyl)(2-Furylsulfonyl)amino]-2-Hydroxypropyl}-N'-Methylsuccinamide
CID 15947913
N-[(1s,2r)-1-Benzyl-3-{(Cyclopropylmethyl)[(3-Methoxyphenyl)sulfonyl]amino}-2-Hydroxypropyl]-N'-Methylsuccinamide
CID 15947593
N'-[(1S,2R)-1-benzyl-2-hydroxy-3-[[(2R)-2-hydroxypropyl]-(3-methoxyphenyl)sulfonyl-amino]propyl]-N-methyl-butanediamide
CID 15947685
Carb-KB51
CID 54592288
N'-[(1S,2R)-1-benzyl-3-[2-furylsulfonyl-[(2R)-2-hydroxypropyl]amino]-2-hydroxy-propyl]-N-methyl-butanediamide
CID 15947914
3-(2-furyl)-N-(2-methoxyethyl)-3-{[(4-methylphenyl)sulfonyl]amino}propanamide
CID 3235782
3-(2-furyl)-N-(3-methoxypropyl)-3-{[(4-methylphenyl)sulfonyl]amino}propanamide
CID 3239172
3-(N,N-Dimethylsulfamoyl)-N-(1-(furan-2-yl)propan-2-yl)benzamide
CID 3618561
N'-[(1S,2R)-1-benzyl-2-hydroxy-3-[[(2S)-2-hydroxypropyl]-(3-methoxyphenyl)sulfonyl-amino]propyl]-N-methyl-butanediamide
CID 15947684
N1-(2-(furan-2-yl)ethyl)-N2-(2-(1-tosylpiperidin-2-yl)ethyl)oxalamide
CID 18574407
N-[(1S,2R)-1-benzyl-2-hydroxy-3-[(4-methoxyphenyl)sulfonyl-pentyl-amino]propyl]-4-oxo-hexanamide
CID 24878924
2-[(1S)-cyclopent-2-en-1-yl]-N-[(2S,3R)-4-[furan-2-ylsulfonyl-[(2S)-2-hydroxypropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide
CID 44581904

Frequently Asked Questions

What is the IUPAC name of N'-[(2S,3R)-4-[furan-2-ylsulfonyl-[(2S)-2-hydroxypropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-N-methylbutanediamide?
The IUPAC name of N'-[(2S,3R)-4-[furan-2-ylsulfonyl-[(2S)-2-hydroxypropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-N-methylbutanediamide (CID 44581785) is N'-[(2S,3R)-4-[furan-2-ylsulfonyl-[(2S)-2-hydroxypropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-N-methylbutanediamide.
What is the SMILES notation for N'-[(2S,3R)-4-[furan-2-ylsulfonyl-[(2S)-2-hydroxypropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-N-methylbutanediamide?
The canonical SMILES for N'-[(2S,3R)-4-[furan-2-ylsulfonyl-[(2S)-2-hydroxypropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-N-methylbutanediamide is CNC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(C[C@H](C)O)S(=O)(=O)c1ccco1.
What is the InChIKey of N'-[(2S,3R)-4-[furan-2-ylsulfonyl-[(2S)-2-hydroxypropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-N-methylbutanediamide?
The InChIKey is JDVGPVUPVOHYRZ-YTQUADARSA-N. The full InChI is InChI=1S/C22H31N3O7S/c1-16(26)14-25(33(30,31)22-9-6-12-32-22)15-19(27)18(13-17-7-4-3-5-8-17)24-21(29)11-10-20(28)23-2/h3-9,12,16,18-19,26-27H,10-11,13-15H2,1-2H3,(H,23,28)(H,24,29)/t16-,18-,19+/m0/s1.
What are the key properties of N'-[(2S,3R)-4-[furan-2-ylsulfonyl-[(2S)-2-hydroxypropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-N-methylbutanediamide?
N'-[(2S,3R)-4-[furan-2-ylsulfonyl-[(2S)-2-hydroxypropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-N-methylbutanediamide has a molecular weight of 481.57 g/mol, XLogP of 0.27, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2S,3R)-4-[furan-2-ylsulfonyl-[(2S)-2-hydroxypropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-N-methylbutanediamide is sourced from PubChem (CID 44581785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).