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

C25H30F2N6O6S — CID 22094638

IUPAC(2S)-3-[[2,3-difluoro-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)c1F
InChIInChI=1S/C25H30F2N6O6S/c26-21-18(23(35)30-14-19(24(36)37)32-40(38,39)17-4-2-16(34)3-5-17)6-7-20(22(21)27)33-12-8-15(9-13-33)31-25-28-10-1-11-29-25/h2-7,15,19,32,34H,1,8-14H2,(H,30,35)(H,36,37)(H2,28,29,31)/t19-/m0/s1
InChIKeyDZOXDFUKXLQTOL-IBGZPJMESA-N
MW580.61 g/mol
LogP0.74
Rot. Bonds9

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

(2S)-3-[[2,3-difluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-[(4-hydroxyphenyl)sulfonylamino]propanoic acid (PubChem CID 22094638) has the molecular formula C25H30F2N6O6S and a molecular weight of 580.61 g/mol. Its IUPAC name is (2S)-3-[[2,3-difluoro-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-[[2,3-difluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-[(4-hydroxyphenyl)sulfonylamino]propanoic acid
PubChem CID22094638
Molecular FormulaC25H30F2N6O6S
Molecular Weight580.61 g/mol
Exact Mass580.19
IUPAC Name(2S)-3-[[2,3-difluoro-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)c1F
InChIInChI=1S/C25H30F2N6O6S/c26-21-18(23(35)30-14-19(24(36)37)32-40(38,39)17-4-2-16(34)3-5-17)6-7-20(22(21)27)33-12-8-15(9-13-33)31-25-28-10-1-11-29-25/h2-7,15,19,32,34H,1,8-14H2,(H,30,35)(H,36,37)(H2,28,29,31)/t19-/m0/s1
InChIKeyDZOXDFUKXLQTOL-IBGZPJMESA-N
XLogP0.74
TPSA172.46 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.61
LogP ≤ 50.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (2S)-3-[[2,3-difluoro-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-[[2,3-difluoro-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-[[2,3-difluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-[(4-hydroxyphenyl)sulfonylamino]propanoic acid (CID 22094638) is (2S)-3-[[2,3-difluoro-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-[[2,3-difluoro-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-[[2,3-difluoro-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)c1F.
What is the InChIKey of (2S)-3-[[2,3-difluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-[(4-hydroxyphenyl)sulfonylamino]propanoic acid?
The InChIKey is DZOXDFUKXLQTOL-IBGZPJMESA-N. The full InChI is InChI=1S/C25H30F2N6O6S/c26-21-18(23(35)30-14-19(24(36)37)32-40(38,39)17-4-2-16(34)3-5-17)6-7-20(22(21)27)33-12-8-15(9-13-33)31-25-28-10-1-11-29-25/h2-7,15,19,32,34H,1,8-14H2,(H,30,35)(H,36,37)(H2,28,29,31)/t19-/m0/s1.
What are the key properties of (2S)-3-[[2,3-difluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-[(4-hydroxyphenyl)sulfonylamino]propanoic acid?
(2S)-3-[[2,3-difluoro-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 580.61 g/mol, XLogP of 0.74, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[2,3-difluoro-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 22094638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).