(2S)-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-[(4-hydroxyphenyl)sulfonylamino]propanoic acid

C25H31FN6O6S — CID 10281222

IUPAC(2S)-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-[(4-hydroxyphenyl)sulfonylamino]propanoic acid
SMILESO=C(NC[C@H](NS(=O)(=O)c1ccc(O)cc1)C(=O)O)c1ccc(N2CCC(NC3=NCCCN3)CC2)c(F)c1
InChIInChI=1S/C25H31FN6O6S/c26-20-14-16(2-7-22(20)32-12-8-17(9-13-32)30-25-27-10-1-11-28-25)23(34)29-15-21(24(35)36)31-39(37,38)19-5-3-18(33)4-6-19/h2-7,14,17,21,31,33H,1,8-13,15H2,(H,29,34)(H,35,36)(H2,27,28,30)/t21-/m0/s1
InChIKeyNIAUTJLMLQTPHC-NRFANRHFSA-N
MW562.62 g/mol
LogP0.60
Rot. Bonds9

About (2S)-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-[(4-hydroxyphenyl)sulfonylamino]propanoic acid

(2S)-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-[(4-hydroxyphenyl)sulfonylamino]propanoic acid (PubChem CID 10281222) has the molecular formula C25H31FN6O6S and a molecular weight of 562.62 g/mol. Its IUPAC name is (2S)-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-[(4-hydroxyphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-[(4-hydroxyphenyl)sulfonylamino]propanoic acid
PubChem CID10281222
Molecular FormulaC25H31FN6O6S
Molecular Weight562.62 g/mol
Exact Mass562.20
IUPAC Name(2S)-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-[(4-hydroxyphenyl)sulfonylamino]propanoic acid
SMILESO=C(NC[C@H](NS(=O)(=O)c1ccc(O)cc1)C(=O)O)c1ccc(N2CCC(NC3=NCCCN3)CC2)c(F)c1
InChIInChI=1S/C25H31FN6O6S/c26-20-14-16(2-7-22(20)32-12-8-17(9-13-32)30-25-27-10-1-11-28-25)23(34)29-15-21(24(35)36)31-39(37,38)19-5-3-18(33)4-6-19/h2-7,14,17,21,31,33H,1,8-13,15H2,(H,29,34)(H,35,36)(H2,27,28,30)/t21-/m0/s1
InChIKeyNIAUTJLMLQTPHC-NRFANRHFSA-N
XLogP0.60
TPSA172.46 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.62
LogP ≤ 50.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (2S)-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-[(4-hydroxyphenyl)sulfonylamino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-[(4-hydroxyphenyl)sulfonylamino]propanoic acid?
The IUPAC name of (2S)-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-[(4-hydroxyphenyl)sulfonylamino]propanoic acid (CID 10281222) is (2S)-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-[(4-hydroxyphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-[(4-hydroxyphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for (2S)-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-[(4-hydroxyphenyl)sulfonylamino]propanoic acid is O=C(NC[C@H](NS(=O)(=O)c1ccc(O)cc1)C(=O)O)c1ccc(N2CCC(NC3=NCCCN3)CC2)c(F)c1.
What is the InChIKey of (2S)-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-[(4-hydroxyphenyl)sulfonylamino]propanoic acid?
The InChIKey is NIAUTJLMLQTPHC-NRFANRHFSA-N. The full InChI is InChI=1S/C25H31FN6O6S/c26-20-14-16(2-7-22(20)32-12-8-17(9-13-32)30-25-27-10-1-11-28-25)23(34)29-15-21(24(35)36)31-39(37,38)19-5-3-18(33)4-6-19/h2-7,14,17,21,31,33H,1,8-13,15H2,(H,29,34)(H,35,36)(H2,27,28,30)/t21-/m0/s1.
What are the key properties of (2S)-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-[(4-hydroxyphenyl)sulfonylamino]propanoic acid?
(2S)-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-[(4-hydroxyphenyl)sulfonylamino]propanoic acid has a molecular weight of 562.62 g/mol, XLogP of 0.60, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-[(4-hydroxyphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 10281222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).