(2S)-3-[N-[(2R)-2,3-dihydroxypropyl]-4-[[4-[[(2R)-2,3-dihydroxypropyl]-[(2S)-2,3-dihydroxypropyl]amino]phenyl]methyl]anilino]propane-1,2-diol

C25H38N2O8 — CID 98340421

About (2S)-3-[N-[(2R)-2,3-dihydroxypropyl]-4-[[4-[[(2R)-2,3-dihydroxypropyl]-[(2S)-2,3-dihydroxypropyl]amino]phenyl]methyl]anilino]propane-1,2-diol

(2S)-3-[N-[(2R)-2,3-dihydroxypropyl]-4-[[4-[[(2R)-2,3-dihydroxypropyl]-[(2S)-2,3-dihydroxypropyl]amino]phenyl]methyl]anilino]propane-1,2-diol (PubChem CID 98340421) has the molecular formula C25H38N2O8 and a molecular weight of 494.59 g/mol. Its IUPAC name is (2S)-3-[N-[(2R)-2,3-dihydroxypropyl]-4-[[4-[[(2R)-2,3-dihydroxypropyl]-[(2S)-2,3-dihydroxypropyl]amino]phenyl]methyl]anilino]propane-1,2-diol.

Molecular Properties

• Compound Name: (2S)-3-[N-[(2R)-2,3-dihydroxypropyl]-4-[[4-[[(2R)-2,3-dihydroxypropyl]-[(2S)-2,3-dihydroxypropyl]amino]phenyl]methyl]anilino]propane-1,2-diol
• PubChem CID: 98340421
• Molecular Formula: C25H38N2O8
• Molecular Weight: 494.59 g/mol
• Exact Mass: 494.26
• IUPAC Name: (2S)-3-[N-[(2R)-2,3-dihydroxypropyl]-4-[[4-[[(2R)-2,3-dihydroxypropyl]-[(2S)-2,3-dihydroxypropyl]amino]phenyl]methyl]anilino]propane-1,2-diol
• SMILES: OC[C@@H](O)CN(C[C@@H](O)CO)c1ccc(Cc2ccc(N(C[C@H](O)CO)C[C@@H](O)CO)cc2)cc1
• InChI: InChI=1S/C25H38N2O8/c28-14-22(32)10-26(11-23(33)15-29)20-5-1-18(2-6-20)9-19-3-7-21(8-4-19)27(12-24(34)16-30)13-25(35)17-31/h1-8,22-25,28-35H,9-17H2/t22-,23+,24-,25+
• InChIKey: NEKNFVGRVVCALC-OQQNJPJOSA-N
• XLogP: -1.70
• TPSA: 168.32 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.59
LogP ≤ 5	-1.70
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[N-[(2R)-2,3-dihydroxypropyl]-4-[[4-[[(2R)-2,3-dihydroxypropyl]-[(2S)-2,3-dihydroxypropyl]amino]phenyl]methyl]anilino]propane-1,2-diol?

The IUPAC name of (2S)-3-[N-[(2R)-2,3-dihydroxypropyl]-4-[[4-[[(2R)-2,3-dihydroxypropyl]-[(2S)-2,3-dihydroxypropyl]amino]phenyl]methyl]anilino]propane-1,2-diol (CID 98340421) is (2S)-3-[N-[(2R)-2,3-dihydroxypropyl]-4-[[4-[[(2R)-2,3-dihydroxypropyl]-[(2S)-2,3-dihydroxypropyl]amino]phenyl]methyl]anilino]propane-1,2-diol.

What is the SMILES notation for (2S)-3-[N-[(2R)-2,3-dihydroxypropyl]-4-[[4-[[(2R)-2,3-dihydroxypropyl]-[(2S)-2,3-dihydroxypropyl]amino]phenyl]methyl]anilino]propane-1,2-diol?

The canonical SMILES for (2S)-3-[N-[(2R)-2,3-dihydroxypropyl]-4-[[4-[[(2R)-2,3-dihydroxypropyl]-[(2S)-2,3-dihydroxypropyl]amino]phenyl]methyl]anilino]propane-1,2-diol is OC[C@@H](O)CN(C[C@@H](O)CO)c1ccc(Cc2ccc(N(C[C@H](O)CO)C[C@@H](O)CO)cc2)cc1.

What is the InChIKey of (2S)-3-[N-[(2R)-2,3-dihydroxypropyl]-4-[[4-[[(2R)-2,3-dihydroxypropyl]-[(2S)-2,3-dihydroxypropyl]amino]phenyl]methyl]anilino]propane-1,2-diol?

The InChIKey is NEKNFVGRVVCALC-OQQNJPJOSA-N. The full InChI is InChI=1S/C25H38N2O8/c28-14-22(32)10-26(11-23(33)15-29)20-5-1-18(2-6-20)9-19-3-7-21(8-4-19)27(12-24(34)16-30)13-25(35)17-31/h1-8,22-25,28-35H,9-17H2/t22-,23+,24-,25+.

What are the key properties of (2S)-3-[N-[(2R)-2,3-dihydroxypropyl]-4-[[4-[[(2R)-2,3-dihydroxypropyl]-[(2S)-2,3-dihydroxypropyl]amino]phenyl]methyl]anilino]propane-1,2-diol?

(2S)-3-[N-[(2R)-2,3-dihydroxypropyl]-4-[[4-[[(2R)-2,3-dihydroxypropyl]-[(2S)-2,3-dihydroxypropyl]amino]phenyl]methyl]anilino]propane-1,2-diol has a molecular weight of 494.59 g/mol, XLogP of -1.70, 16 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[N-[(2R)-2,3-dihydroxypropyl]-4-[[4-[[(2R)-2,3-dihydroxypropyl]-[(2S)-2,3-dihydroxypropyl]amino]phenyl]methyl]anilino]propane-1,2-diol is sourced from PubChem (CID 98340421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).