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

C25H32N6O7S — CID 54580191

IUPAC(2S)-2-[(4-hydroxyphenyl)sulfonylamino]-3-[[3-hydroxy-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid
SMILESO=C(NC[C@H](NS(=O)(=O)c1ccc(O)cc1)C(=O)O)c1ccc(N2CCC(NC3=NCCCN3)CC2)c(O)c1
InChIInChI=1S/C25H32N6O7S/c32-18-3-5-19(6-4-18)39(37,38)30-20(24(35)36)15-28-23(34)16-2-7-21(22(33)14-16)31-12-8-17(9-13-31)29-25-26-10-1-11-27-25/h2-7,14,17,20,30,32-33H,1,8-13,15H2,(H,28,34)(H,35,36)(H2,26,27,29)/t20-/m0/s1
InChIKeyPCSAMHIZFOPKDJ-FQEVSTJZSA-N
MW560.63 g/mol
LogP0.17
Rot. Bonds9

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

(2S)-2-[(4-hydroxyphenyl)sulfonylamino]-3-[[3-hydroxy-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid (PubChem CID 54580191) has the molecular formula C25H32N6O7S and a molecular weight of 560.63 g/mol. Its IUPAC name is (2S)-2-[(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 Name(2S)-2-[(4-hydroxyphenyl)sulfonylamino]-3-[[3-hydroxy-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid
PubChem CID54580191
Molecular FormulaC25H32N6O7S
Molecular Weight560.63 g/mol
Exact Mass560.21
IUPAC Name(2S)-2-[(4-hydroxyphenyl)sulfonylamino]-3-[[3-hydroxy-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid
SMILESO=C(NC[C@H](NS(=O)(=O)c1ccc(O)cc1)C(=O)O)c1ccc(N2CCC(NC3=NCCCN3)CC2)c(O)c1
InChIInChI=1S/C25H32N6O7S/c32-18-3-5-19(6-4-18)39(37,38)30-20(24(35)36)15-28-23(34)16-2-7-21(22(33)14-16)31-12-8-17(9-13-31)29-25-26-10-1-11-27-25/h2-7,14,17,20,30,32-33H,1,8-13,15H2,(H,28,34)(H,35,36)(H2,26,27,29)/t20-/m0/s1
InChIKeyPCSAMHIZFOPKDJ-FQEVSTJZSA-N
XLogP0.17
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 ≤ 50.17
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(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 (2S)-2-[(4-hydroxyphenyl)sulfonylamino]-3-[[3-hydroxy-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid (CID 54580191) is (2S)-2-[(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 (2S)-2-[(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 (2S)-2-[(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(NC[C@H](NS(=O)(=O)c1ccc(O)cc1)C(=O)O)c1ccc(N2CCC(NC3=NCCCN3)CC2)c(O)c1.
What is the InChIKey of (2S)-2-[(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 PCSAMHIZFOPKDJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H32N6O7S/c32-18-3-5-19(6-4-18)39(37,38)30-20(24(35)36)15-28-23(34)16-2-7-21(22(33)14-16)31-12-8-17(9-13-31)29-25-26-10-1-11-27-25/h2-7,14,17,20,30,32-33H,1,8-13,15H2,(H,28,34)(H,35,36)(H2,26,27,29)/t20-/m0/s1.
What are the key properties of (2S)-2-[(4-hydroxyphenyl)sulfonylamino]-3-[[3-hydroxy-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid?
(2S)-2-[(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 0.17, 9 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(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 54580191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).