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

C25H31FN6O6S — CID 70102093

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

(2S)-3-[[3-fluoro-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-[(4-hydroxyphenyl)sulfonylamino]propanoic acid (PubChem CID 70102093) has the molecular formula C25H31FN6O6S and a molecular weight of 562.62 g/mol. Its IUPAC name is (2S)-3-[[3-fluoro-4-[2-(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-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-[(4-hydroxyphenyl)sulfonylamino]propanoic acid
• PubChem CID: 70102093
• Molecular Formula: C25H31FN6O6S
• Molecular Weight: 562.62 g/mol
• Exact Mass: 562.20
• IUPAC Name: (2S)-3-[[3-fluoro-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-[(4-hydroxyphenyl)sulfonylamino]propanoic acid
• SMILES: O=C(NC[C@H](NS(=O)(=O)c1ccc(O)cc1)C(=O)O)c1ccc(N2CCCCC2NC2=NCCCN2)c(F)c1
• InChI: InChI=1S/C25H31FN6O6S/c26-19-14-16(5-10-21(19)32-13-2-1-4-22(32)30-25-27-11-3-12-28-25)23(34)29-15-20(24(35)36)31-39(37,38)18-8-6-17(33)7-9-18/h5-10,14,20,22,31,33H,1-4,11-13,15H2,(H,29,34)(H,35,36)(H2,27,28,30)/t20-,22?/m0/s1
• InChIKey: DRPCNDNNFBNRPF-AIBWNMTMSA-N
• XLogP: 0.95
• TPSA: 172.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.62
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[3-fluoro-4-[2-(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-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-[(4-hydroxyphenyl)sulfonylamino]propanoic acid (CID 70102093) is (2S)-3-[[3-fluoro-4-[2-(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-[2-(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-[2-(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(N2CCCCC2NC2=NCCCN2)c(F)c1.

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

The InChIKey is DRPCNDNNFBNRPF-AIBWNMTMSA-N. The full InChI is InChI=1S/C25H31FN6O6S/c26-19-14-16(5-10-21(19)32-13-2-1-4-22(32)30-25-27-11-3-12-28-25)23(34)29-15-20(24(35)36)31-39(37,38)18-8-6-17(33)7-9-18/h5-10,14,20,22,31,33H,1-4,11-13,15H2,(H,29,34)(H,35,36)(H2,27,28,30)/t20-,22?/m0/s1.

What are the key properties of (2S)-3-[[3-fluoro-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-[(4-hydroxyphenyl)sulfonylamino]propanoic acid?

(2S)-3-[[3-fluoro-4-[2-(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 0.95, 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-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-[(4-hydroxyphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 70102093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).