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

C25H28N6O5S — CID 70100608

IUPAC(2S)-2-(benzenesulfonamido)-3-[[4-[3-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid
SMILESO=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1ccc(N2CCCC(Nc3ncccn3)C2)cc1
InChIInChI=1S/C25H28N6O5S/c32-23(28-16-22(24(33)34)30-37(35,36)21-7-2-1-3-8-21)18-9-11-20(12-10-18)31-15-4-6-19(17-31)29-25-26-13-5-14-27-25/h1-3,5,7-14,19,22,30H,4,6,15-17H2,(H,28,32)(H,33,34)(H,26,27,29)/t19?,22-/m0/s1
InChIKeyMWLNFIISKFUYIY-BPARTEKVSA-N
MW524.60 g/mol
LogP1.72
Rot. Bonds10

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

(2S)-2-(benzenesulfonamido)-3-[[4-[3-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid (PubChem CID 70100608) has the molecular formula C25H28N6O5S and a molecular weight of 524.60 g/mol. Its IUPAC name is (2S)-2-(benzenesulfonamido)-3-[[4-[3-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(benzenesulfonamido)-3-[[4-[3-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid
PubChem CID70100608
Molecular FormulaC25H28N6O5S
Molecular Weight524.60 g/mol
Exact Mass524.18
IUPAC Name(2S)-2-(benzenesulfonamido)-3-[[4-[3-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid
SMILESO=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1ccc(N2CCCC(Nc3ncccn3)C2)cc1
InChIInChI=1S/C25H28N6O5S/c32-23(28-16-22(24(33)34)30-37(35,36)21-7-2-1-3-8-21)18-9-11-20(12-10-18)31-15-4-6-19(17-31)29-25-26-13-5-14-27-25/h1-3,5,7-14,19,22,30H,4,6,15-17H2,(H,28,32)(H,33,34)(H,26,27,29)/t19?,22-/m0/s1
InChIKeyMWLNFIISKFUYIY-BPARTEKVSA-N
XLogP1.72
TPSA153.62 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.60
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-2-(benzenesulfonamido)-3-[[3-fluoro-4-[(3R)-3-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid
CID 70099915
(2S)-2-(benzenesulfonamido)-3-[[4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]phenyl]methylamino]propanoic acid
CID 66671899
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-[(4-hydroxyphenyl)sulfonylamino]propanoic acid
CID 66672236
(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-nitro-4-(4-pyrimidin-2-ylpiperazin-1-yl)benzoyl]amino]propanoic acid
CID 70154335
2-(benzenesulfonamido)-3-[[4-[2-(1H-imidazol-2-yl)ethyl]benzoyl]amino]propanoic acid
CID 67696619
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
(2S)-2-(benzenesulfonamido)-3-[[2-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid
CID 59887133
benzenesulfonyl 2-amino-2-methyl-3-[[4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoate
CID 174367600
(2S)-3-[[3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-(prop-2-enylsulfonylamino)propanoic acid;phenol
CID 174428752
tert-butyl (2S)-2-(benzenesulfonamido)-3-[[3-[4-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]benzoyl]amino]propanoate
CID 131737965

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzenesulfonamido)-3-[[4-[3-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-(benzenesulfonamido)-3-[[4-[3-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid (CID 70100608) is (2S)-2-(benzenesulfonamido)-3-[[4-[3-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-(benzenesulfonamido)-3-[[4-[3-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-(benzenesulfonamido)-3-[[4-[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(N2CCCC(Nc3ncccn3)C2)cc1.
What is the InChIKey of (2S)-2-(benzenesulfonamido)-3-[[4-[3-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid?
The InChIKey is MWLNFIISKFUYIY-BPARTEKVSA-N. The full InChI is InChI=1S/C25H28N6O5S/c32-23(28-16-22(24(33)34)30-37(35,36)21-7-2-1-3-8-21)18-9-11-20(12-10-18)31-15-4-6-19(17-31)29-25-26-13-5-14-27-25/h1-3,5,7-14,19,22,30H,4,6,15-17H2,(H,28,32)(H,33,34)(H,26,27,29)/t19?,22-/m0/s1.
What are the key properties of (2S)-2-(benzenesulfonamido)-3-[[4-[3-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid?
(2S)-2-(benzenesulfonamido)-3-[[4-[3-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid has a molecular weight of 524.60 g/mol, XLogP of 1.72, 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-[[4-[3-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 70100608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).