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

C25H32N6O7S — CID 87099839

IUPAC3-[(4-hydroxyphenyl)sulfonylamino]-3-[[3-hydroxy-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)c1ccc(N2CCC(NC3=NCCCN3)CC2)c(O)c1)NS(=O)(=O)c1ccc(O)cc1
InChIInChI=1S/C25H32N6O7S/c32-18-3-5-19(6-4-18)39(37,38)30-22(15-23(34)35)29-24(36)16-2-7-20(21(33)14-16)31-12-8-17(9-13-31)28-25-26-10-1-11-27-25/h2-7,14,17,22,30,32-33H,1,8-13,15H2,(H,29,36)(H,34,35)(H2,26,27,28)
InChIKeySSKZRELZVUFFRT-UHFFFAOYSA-N
MW560.63 g/mol
LogP0.51
Rot. Bonds9

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

3-[(4-hydroxyphenyl)sulfonylamino]-3-[[3-hydroxy-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid (PubChem CID 87099839) has the molecular formula C25H32N6O7S and a molecular weight of 560.63 g/mol. Its IUPAC name is 3-[(4-hydroxyphenyl)sulfonylamino]-3-[[3-hydroxy-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[(4-hydroxyphenyl)sulfonylamino]-3-[[3-hydroxy-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid
PubChem CID87099839
Molecular FormulaC25H32N6O7S
Molecular Weight560.63 g/mol
Exact Mass560.21
IUPAC Name3-[(4-hydroxyphenyl)sulfonylamino]-3-[[3-hydroxy-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)c1ccc(N2CCC(NC3=NCCCN3)CC2)c(O)c1)NS(=O)(=O)c1ccc(O)cc1
InChIInChI=1S/C25H32N6O7S/c32-18-3-5-19(6-4-18)39(37,38)30-22(15-23(34)35)29-24(36)16-2-7-20(21(33)14-16)31-12-8-17(9-13-31)28-25-26-10-1-11-27-25/h2-7,14,17,22,30,32-33H,1,8-13,15H2,(H,29,36)(H,34,35)(H2,26,27,28)
InChIKeySSKZRELZVUFFRT-UHFFFAOYSA-N
XLogP0.51
TPSA192.69 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.63
LogP ≤ 50.51
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxyphenyl)sulfonylamino]-3-[[3-hydroxy-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[(4-hydroxyphenyl)sulfonylamino]-3-[[3-hydroxy-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid (CID 87099839) is 3-[(4-hydroxyphenyl)sulfonylamino]-3-[[3-hydroxy-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[(4-hydroxyphenyl)sulfonylamino]-3-[[3-hydroxy-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[(4-hydroxyphenyl)sulfonylamino]-3-[[3-hydroxy-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid is O=C(O)CC(NC(=O)c1ccc(N2CCC(NC3=NCCCN3)CC2)c(O)c1)NS(=O)(=O)c1ccc(O)cc1.
What is the InChIKey of 3-[(4-hydroxyphenyl)sulfonylamino]-3-[[3-hydroxy-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid?
The InChIKey is SSKZRELZVUFFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O7S/c32-18-3-5-19(6-4-18)39(37,38)30-22(15-23(34)35)29-24(36)16-2-7-20(21(33)14-16)31-12-8-17(9-13-31)28-25-26-10-1-11-27-25/h2-7,14,17,22,30,32-33H,1,8-13,15H2,(H,29,36)(H,34,35)(H2,26,27,28).
What are the key properties of 3-[(4-hydroxyphenyl)sulfonylamino]-3-[[3-hydroxy-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid?
3-[(4-hydroxyphenyl)sulfonylamino]-3-[[3-hydroxy-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid has a molecular weight of 560.63 g/mol, XLogP of 0.51, 9 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxyphenyl)sulfonylamino]-3-[[3-hydroxy-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 87099839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).