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

C25H32N6O6S — CID 54581193

IUPAC(2S)-2-(benzenesulfonamido)-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)c1ccccc1)C(=O)O)c1ccc(N2CCC(NC3=NCCCN3)CC2)c(O)c1
InChIInChI=1S/C25H32N6O6S/c32-22-15-17(7-8-21(22)31-13-9-18(10-14-31)29-25-26-11-4-12-27-25)23(33)28-16-20(24(34)35)30-38(36,37)19-5-2-1-3-6-19/h1-3,5-8,15,18,20,30,32H,4,9-14,16H2,(H,28,33)(H,34,35)(H2,26,27,29)/t20-/m0/s1
InChIKeyUMFVUEYVEGNPTM-FQEVSTJZSA-N
MW544.63 g/mol
LogP0.46
Rot. Bonds9

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

(2S)-2-(benzenesulfonamido)-3-[[3-hydroxy-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid (PubChem CID 54581193) has the molecular formula C25H32N6O6S and a molecular weight of 544.63 g/mol. Its IUPAC name is (2S)-2-(benzenesulfonamido)-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-(benzenesulfonamido)-3-[[3-hydroxy-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid
PubChem CID54581193
Molecular FormulaC25H32N6O6S
Molecular Weight544.63 g/mol
Exact Mass544.21
IUPAC Name(2S)-2-(benzenesulfonamido)-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)c1ccccc1)C(=O)O)c1ccc(N2CCC(NC3=NCCCN3)CC2)c(O)c1
InChIInChI=1S/C25H32N6O6S/c32-22-15-17(7-8-21(22)31-13-9-18(10-14-31)29-25-26-11-4-12-27-25)23(33)28-16-20(24(34)35)30-38(36,37)19-5-2-1-3-6-19/h1-3,5-8,15,18,20,30,32H,4,9-14,16H2,(H,28,33)(H,34,35)(H2,26,27,29)/t20-/m0/s1
InChIKeyUMFVUEYVEGNPTM-FQEVSTJZSA-N
XLogP0.46
TPSA172.46 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.63
LogP ≤ 50.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzenesulfonamido)-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-(benzenesulfonamido)-3-[[3-hydroxy-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid (CID 54581193) is (2S)-2-(benzenesulfonamido)-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-(benzenesulfonamido)-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-(benzenesulfonamido)-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)c1ccccc1)C(=O)O)c1ccc(N2CCC(NC3=NCCCN3)CC2)c(O)c1.
What is the InChIKey of (2S)-2-(benzenesulfonamido)-3-[[3-hydroxy-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid?
The InChIKey is UMFVUEYVEGNPTM-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H32N6O6S/c32-22-15-17(7-8-21(22)31-13-9-18(10-14-31)29-25-26-11-4-12-27-25)23(33)28-16-20(24(34)35)30-38(36,37)19-5-2-1-3-6-19/h1-3,5-8,15,18,20,30,32H,4,9-14,16H2,(H,28,33)(H,34,35)(H2,26,27,29)/t20-/m0/s1.
What are the key properties of (2S)-2-(benzenesulfonamido)-3-[[3-hydroxy-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid?
(2S)-2-(benzenesulfonamido)-3-[[3-hydroxy-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid has a molecular weight of 544.63 g/mol, XLogP of 0.46, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzenesulfonamido)-3-[[3-hydroxy-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 54581193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).