3-(benzenesulfonamido)-3-[benzyl-[[4-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazin-1-yl]phenyl]methyl]amino]propanoic acid

C31H38N6O4S — CID 70154059

IUPAC3-(benzenesulfonamido)-3-[benzyl-[[4-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazin-1-yl]phenyl]methyl]amino]propanoic acid
SMILESO=C(O)CC(NS(=O)(=O)c1ccccc1)N(Cc1ccccc1)Cc1ccc(N2CCN(C3=NCCCN3)CC2)cc1
InChIInChI=1S/C31H38N6O4S/c38-30(39)22-29(34-42(40,41)28-10-5-2-6-11-28)37(23-25-8-3-1-4-9-25)24-26-12-14-27(15-13-26)35-18-20-36(21-19-35)31-32-16-7-17-33-31/h1-6,8-15,29,34H,7,16-24H2,(H,32,33)(H,38,39)
InChIKeyPGADCOFSHDDFIB-UHFFFAOYSA-N
MW590.75 g/mol
LogP2.94
Rot. Bonds11

About 3-(benzenesulfonamido)-3-[benzyl-[[4-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazin-1-yl]phenyl]methyl]amino]propanoic acid

3-(benzenesulfonamido)-3-[benzyl-[[4-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazin-1-yl]phenyl]methyl]amino]propanoic acid (PubChem CID 70154059) has the molecular formula C31H38N6O4S and a molecular weight of 590.75 g/mol. Its IUPAC name is 3-(benzenesulfonamido)-3-[benzyl-[[4-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazin-1-yl]phenyl]methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(benzenesulfonamido)-3-[benzyl-[[4-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazin-1-yl]phenyl]methyl]amino]propanoic acid
PubChem CID70154059
Molecular FormulaC31H38N6O4S
Molecular Weight590.75 g/mol
Exact Mass590.27
IUPAC Name3-(benzenesulfonamido)-3-[benzyl-[[4-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazin-1-yl]phenyl]methyl]amino]propanoic acid
SMILESO=C(O)CC(NS(=O)(=O)c1ccccc1)N(Cc1ccccc1)Cc1ccc(N2CCN(C3=NCCCN3)CC2)cc1
InChIInChI=1S/C31H38N6O4S/c38-30(39)22-29(34-42(40,41)28-10-5-2-6-11-28)37(23-25-8-3-1-4-9-25)24-26-12-14-27(15-13-26)35-18-20-36(21-19-35)31-32-16-7-17-33-31/h1-6,8-15,29,34H,7,16-24H2,(H,32,33)(H,38,39)
InChIKeyPGADCOFSHDDFIB-UHFFFAOYSA-N
XLogP2.94
TPSA117.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.75
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-(benzenesulfonamido)-3-[benzyl-[[4-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazin-1-yl]phenyl]methyl]amino]propanoic acid?
The IUPAC name of 3-(benzenesulfonamido)-3-[benzyl-[[4-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazin-1-yl]phenyl]methyl]amino]propanoic acid (CID 70154059) is 3-(benzenesulfonamido)-3-[benzyl-[[4-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazin-1-yl]phenyl]methyl]amino]propanoic acid.
What is the SMILES notation for 3-(benzenesulfonamido)-3-[benzyl-[[4-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazin-1-yl]phenyl]methyl]amino]propanoic acid?
The canonical SMILES for 3-(benzenesulfonamido)-3-[benzyl-[[4-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazin-1-yl]phenyl]methyl]amino]propanoic acid is O=C(O)CC(NS(=O)(=O)c1ccccc1)N(Cc1ccccc1)Cc1ccc(N2CCN(C3=NCCCN3)CC2)cc1.
What is the InChIKey of 3-(benzenesulfonamido)-3-[benzyl-[[4-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazin-1-yl]phenyl]methyl]amino]propanoic acid?
The InChIKey is PGADCOFSHDDFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O4S/c38-30(39)22-29(34-42(40,41)28-10-5-2-6-11-28)37(23-25-8-3-1-4-9-25)24-26-12-14-27(15-13-26)35-18-20-36(21-19-35)31-32-16-7-17-33-31/h1-6,8-15,29,34H,7,16-24H2,(H,32,33)(H,38,39).
What are the key properties of 3-(benzenesulfonamido)-3-[benzyl-[[4-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazin-1-yl]phenyl]methyl]amino]propanoic acid?
3-(benzenesulfonamido)-3-[benzyl-[[4-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazin-1-yl]phenyl]methyl]amino]propanoic acid has a molecular weight of 590.75 g/mol, XLogP of 2.94, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonamido)-3-[benzyl-[[4-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazin-1-yl]phenyl]methyl]amino]propanoic acid is sourced from PubChem (CID 70154059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).