(2S)-2-(benzenesulfonamido)-3-[[3-fluoro-4-[(3R)-3-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid

C25H27FN6O5S — CID 70099915

IUPAC(2S)-2-(benzenesulfonamido)-3-[[3-fluoro-4-[(3R)-3-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid
SMILESO=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1ccc(N2CCC[C@@H](Nc3ncccn3)C2)c(F)c1
InChIInChI=1S/C25H27FN6O5S/c26-20-14-17(9-10-22(20)32-13-4-6-18(16-32)30-25-27-11-5-12-28-25)23(33)29-15-21(24(34)35)31-38(36,37)19-7-2-1-3-8-19/h1-3,5,7-12,14,18,21,31H,4,6,13,15-16H2,(H,29,33)(H,34,35)(H,27,28,30)/t18-,21+/m1/s1
InChIKeyRAVWEGRDYRFBBK-NQIIRXRSSA-N
MW542.59 g/mol
LogP1.86
Rot. Bonds10

About (2S)-2-(benzenesulfonamido)-3-[[3-fluoro-4-[(3R)-3-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid

(2S)-2-(benzenesulfonamido)-3-[[3-fluoro-4-[(3R)-3-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid (PubChem CID 70099915) has the molecular formula C25H27FN6O5S and a molecular weight of 542.59 g/mol. Its IUPAC name is (2S)-2-(benzenesulfonamido)-3-[[3-fluoro-4-[(3R)-3-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(benzenesulfonamido)-3-[[3-fluoro-4-[(3R)-3-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid
PubChem CID70099915
Molecular FormulaC25H27FN6O5S
Molecular Weight542.59 g/mol
Exact Mass542.17
IUPAC Name(2S)-2-(benzenesulfonamido)-3-[[3-fluoro-4-[(3R)-3-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid
SMILESO=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1ccc(N2CCC[C@@H](Nc3ncccn3)C2)c(F)c1
InChIInChI=1S/C25H27FN6O5S/c26-20-14-17(9-10-22(20)32-13-4-6-18(16-32)30-25-27-11-5-12-28-25)23(33)29-15-21(24(34)35)31-38(36,37)19-7-2-1-3-8-19/h1-3,5,7-12,14,18,21,31H,4,6,13,15-16H2,(H,29,33)(H,34,35)(H,27,28,30)/t18-,21+/m1/s1
InChIKeyRAVWEGRDYRFBBK-NQIIRXRSSA-N
XLogP1.86
TPSA153.62 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.59
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-2-(benzenesulfonamido)-3-[[4-[3-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid
CID 70100608
(2S)-3-[[3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-[(4-hydroxyphenyl)sulfonylamino]propanoic acid
CID 66672236
3-[[3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-[(4-hydroxyphenyl)sulfonylamino]propanoic acid
CID 18469185
(2S)-3-[[3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-(prop-2-enylsulfonylamino)propanoic acid;phenol
CID 174428752
4-[[(2S)-3-[[3-methoxy-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfamoyl]benzoic acid
CID 91185157
N-[1-(2-fluorophenyl)piperidin-3-yl]pyrimidin-2-amine
CID 133411829
(2S)-3-[[3-fluoro-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-[(4-hydroxyphenyl)sulfonylamino]propanoic acid
CID 70102093
(2S)-2-(benzenesulfonamido)-3-[[4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]phenyl]methylamino]propanoic acid
CID 66671899
3-amino-3-[[3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid
CID 66672209
(2S)-2-(benzenesulfonamido)-3-[[4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
CID 86754336
(2S)-2-(benzenesulfonamido)-3-[[2-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid
CID 59887133
amino 3-[[3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoate
CID 18469279

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzenesulfonamido)-3-[[3-fluoro-4-[(3R)-3-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-(benzenesulfonamido)-3-[[3-fluoro-4-[(3R)-3-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid (CID 70099915) is (2S)-2-(benzenesulfonamido)-3-[[3-fluoro-4-[(3R)-3-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-(benzenesulfonamido)-3-[[3-fluoro-4-[(3R)-3-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-(benzenesulfonamido)-3-[[3-fluoro-4-[(3R)-3-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid is O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1ccc(N2CCC[C@@H](Nc3ncccn3)C2)c(F)c1.
What is the InChIKey of (2S)-2-(benzenesulfonamido)-3-[[3-fluoro-4-[(3R)-3-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid?
The InChIKey is RAVWEGRDYRFBBK-NQIIRXRSSA-N. The full InChI is InChI=1S/C25H27FN6O5S/c26-20-14-17(9-10-22(20)32-13-4-6-18(16-32)30-25-27-11-5-12-28-25)23(33)29-15-21(24(34)35)31-38(36,37)19-7-2-1-3-8-19/h1-3,5,7-12,14,18,21,31H,4,6,13,15-16H2,(H,29,33)(H,34,35)(H,27,28,30)/t18-,21+/m1/s1.
What are the key properties of (2S)-2-(benzenesulfonamido)-3-[[3-fluoro-4-[(3R)-3-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid?
(2S)-2-(benzenesulfonamido)-3-[[3-fluoro-4-[(3R)-3-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid has a molecular weight of 542.59 g/mol, XLogP of 1.86, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzenesulfonamido)-3-[[3-fluoro-4-[(3R)-3-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 70099915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).