4-[[(1S)-1-carboxy-2-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]ethyl]sulfamoyl]benzoic acid

C26H31FN6O7S — CID 22094645

IUPAC4-[[(1S)-1-carboxy-2-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]ethyl]sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N[C@@H](CNC(=O)c2ccc(N3CCC(NC4=NCCCN4)CC3)c(F)c2)C(=O)O)cc1
InChIInChI=1S/C26H31FN6O7S/c27-20-14-17(4-7-22(20)33-12-8-18(9-13-33)31-26-28-10-1-11-29-26)23(34)30-15-21(25(37)38)32-41(39,40)19-5-2-16(3-6-19)24(35)36/h2-7,14,18,21,32H,1,8-13,15H2,(H,30,34)(H,35,36)(H,37,38)(H2,28,29,31)/t21-/m0/s1
InChIKeyGFFKBNVAAGGGNS-NRFANRHFSA-N
MW590.63 g/mol
LogP0.59
Rot. Bonds10

About 4-[[(1S)-1-carboxy-2-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]ethyl]sulfamoyl]benzoic acid

4-[[(1S)-1-carboxy-2-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]ethyl]sulfamoyl]benzoic acid (PubChem CID 22094645) has the molecular formula C26H31FN6O7S and a molecular weight of 590.63 g/mol. Its IUPAC name is 4-[[(1S)-1-carboxy-2-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]ethyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[(1S)-1-carboxy-2-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]ethyl]sulfamoyl]benzoic acid
PubChem CID22094645
Molecular FormulaC26H31FN6O7S
Molecular Weight590.63 g/mol
Exact Mass590.20
IUPAC Name4-[[(1S)-1-carboxy-2-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]ethyl]sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N[C@@H](CNC(=O)c2ccc(N3CCC(NC4=NCCCN4)CC3)c(F)c2)C(=O)O)cc1
InChIInChI=1S/C26H31FN6O7S/c27-20-14-17(4-7-22(20)33-12-8-18(9-13-33)31-26-28-10-1-11-29-26)23(34)30-15-21(25(37)38)32-41(39,40)19-5-2-16(3-6-19)24(35)36/h2-7,14,18,21,32H,1,8-13,15H2,(H,30,34)(H,35,36)(H,37,38)(H2,28,29,31)/t21-/m0/s1
InChIKeyGFFKBNVAAGGGNS-NRFANRHFSA-N
XLogP0.59
TPSA189.53 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.63
LogP ≤ 50.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 4-[[(1S)-1-carboxy-2-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]ethyl]sulfamoyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-carboxy-2-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]ethyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-[[(1S)-1-carboxy-2-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]ethyl]sulfamoyl]benzoic acid (CID 22094645) is 4-[[(1S)-1-carboxy-2-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]ethyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[[(1S)-1-carboxy-2-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]ethyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-[[(1S)-1-carboxy-2-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]ethyl]sulfamoyl]benzoic acid is O=C(O)c1ccc(S(=O)(=O)N[C@@H](CNC(=O)c2ccc(N3CCC(NC4=NCCCN4)CC3)c(F)c2)C(=O)O)cc1.
What is the InChIKey of 4-[[(1S)-1-carboxy-2-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]ethyl]sulfamoyl]benzoic acid?
The InChIKey is GFFKBNVAAGGGNS-NRFANRHFSA-N. The full InChI is InChI=1S/C26H31FN6O7S/c27-20-14-17(4-7-22(20)33-12-8-18(9-13-33)31-26-28-10-1-11-29-26)23(34)30-15-21(25(37)38)32-41(39,40)19-5-2-16(3-6-19)24(35)36/h2-7,14,18,21,32H,1,8-13,15H2,(H,30,34)(H,35,36)(H,37,38)(H2,28,29,31)/t21-/m0/s1.
What are the key properties of 4-[[(1S)-1-carboxy-2-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]ethyl]sulfamoyl]benzoic acid?
4-[[(1S)-1-carboxy-2-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]ethyl]sulfamoyl]benzoic acid has a molecular weight of 590.63 g/mol, XLogP of 0.59, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-carboxy-2-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]ethyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 22094645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).