(2S)-2-(benzenesulfonamido)-3-[[4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]phenyl]methylamino]propanoic acid

C25H30N6O4S — CID 66671899

About (2S)-2-(benzenesulfonamido)-3-[[4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]phenyl]methylamino]propanoic acid

(2S)-2-(benzenesulfonamido)-3-[[4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]phenyl]methylamino]propanoic acid (PubChem CID 66671899) has the molecular formula C25H30N6O4S and a molecular weight of 510.62 g/mol. Its IUPAC name is (2S)-2-(benzenesulfonamido)-3-[[4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]phenyl]methylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(benzenesulfonamido)-3-[[4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]phenyl]methylamino]propanoic acid
• PubChem CID: 66671899
• Molecular Formula: C25H30N6O4S
• Molecular Weight: 510.62 g/mol
• Exact Mass: 510.20
• IUPAC Name: (2S)-2-(benzenesulfonamido)-3-[[4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]phenyl]methylamino]propanoic acid
• SMILES: O=C(O)[C@H](CNCc1ccc(N2CCC(Nc3ncccn3)CC2)cc1)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C25H30N6O4S/c32-24(33)23(30-36(34,35)22-5-2-1-3-6-22)18-26-17-19-7-9-21(10-8-19)31-15-11-20(12-16-31)29-25-27-13-4-14-28-25/h1-10,13-14,20,23,26,30H,11-12,15-18H2,(H,32,33)(H,27,28,29)/t23-/m0/s1
• InChIKey: DOGPJHKEHCIIGQ-QHCPKHFHSA-N
• XLogP: 2.08
• TPSA: 136.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.62
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzenesulfonamido)-3-[[4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]phenyl]methylamino]propanoic acid?

The IUPAC name of (2S)-2-(benzenesulfonamido)-3-[[4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]phenyl]methylamino]propanoic acid (CID 66671899) is (2S)-2-(benzenesulfonamido)-3-[[4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]phenyl]methylamino]propanoic acid.

What is the SMILES notation for (2S)-2-(benzenesulfonamido)-3-[[4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]phenyl]methylamino]propanoic acid?

The canonical SMILES for (2S)-2-(benzenesulfonamido)-3-[[4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]phenyl]methylamino]propanoic acid is O=C(O)[C@H](CNCc1ccc(N2CCC(Nc3ncccn3)CC2)cc1)NS(=O)(=O)c1ccccc1.

What is the InChIKey of (2S)-2-(benzenesulfonamido)-3-[[4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]phenyl]methylamino]propanoic acid?

The InChIKey is DOGPJHKEHCIIGQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H30N6O4S/c32-24(33)23(30-36(34,35)22-5-2-1-3-6-22)18-26-17-19-7-9-21(10-8-19)31-15-11-20(12-16-31)29-25-27-13-4-14-28-25/h1-10,13-14,20,23,26,30H,11-12,15-18H2,(H,32,33)(H,27,28,29)/t23-/m0/s1.

What are the key properties of (2S)-2-(benzenesulfonamido)-3-[[4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]phenyl]methylamino]propanoic acid?

(2S)-2-(benzenesulfonamido)-3-[[4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]phenyl]methylamino]propanoic acid has a molecular weight of 510.62 g/mol, XLogP of 2.08, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(benzenesulfonamido)-3-[[4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]phenyl]methylamino]propanoic acid is sourced from PubChem (CID 66671899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).