(2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-1-N-(6-phenoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl)-4-phenylbutane-1,3-diamine

C34H46N2O3Si — CID 59423729

About (2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-1-N-(6-phenoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl)-4-phenylbutane-1,3-diamine

(2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-1-N-(6-phenoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl)-4-phenylbutane-1,3-diamine (PubChem CID 59423729) has the molecular formula C34H46N2O3Si and a molecular weight of 558.84 g/mol. Its IUPAC name is (2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-1-N-(6-phenoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl)-4-phenylbutane-1,3-diamine.

Molecular Properties

• Compound Name: (2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-1-N-(6-phenoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl)-4-phenylbutane-1,3-diamine
• PubChem CID: 59423729
• Molecular Formula: C34H46N2O3Si
• Molecular Weight: 558.84 g/mol
• Exact Mass: 558.33
• IUPAC Name: (2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-1-N-(6-phenoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl)-4-phenylbutane-1,3-diamine
• SMILES: C=CCOC1CC(NC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](N)Cc2ccccc2)c2cc(Oc3ccccc3)ccc21
• InChI: InChI=1S/C34H46N2O3Si/c1-7-20-37-32-23-31(29-22-27(18-19-28(29)32)38-26-16-12-9-13-17-26)36-24-33(39-40(5,6)34(2,3)4)30(35)21-25-14-10-8-11-15-25/h7-19,22,30-33,36H,1,20-21,23-24,35H2,2-6H3/t30-,31?,32?,33+/m0/s1
• InChIKey: FWWWXSGPXFNYAV-SWVHUNMDSA-N
• XLogP: 7.72
• TPSA: 65.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.84
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-1-N-(6-phenoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl)-4-phenylbutane-1,3-diamine?

The IUPAC name of (2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-1-N-(6-phenoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl)-4-phenylbutane-1,3-diamine (CID 59423729) is (2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-1-N-(6-phenoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl)-4-phenylbutane-1,3-diamine.

What is the SMILES notation for (2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-1-N-(6-phenoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl)-4-phenylbutane-1,3-diamine?

The canonical SMILES for (2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-1-N-(6-phenoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl)-4-phenylbutane-1,3-diamine is C=CCOC1CC(NC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](N)Cc2ccccc2)c2cc(Oc3ccccc3)ccc21.

What is the InChIKey of (2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-1-N-(6-phenoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl)-4-phenylbutane-1,3-diamine?

The InChIKey is FWWWXSGPXFNYAV-SWVHUNMDSA-N. The full InChI is InChI=1S/C34H46N2O3Si/c1-7-20-37-32-23-31(29-22-27(18-19-28(29)32)38-26-16-12-9-13-17-26)36-24-33(39-40(5,6)34(2,3)4)30(35)21-25-14-10-8-11-15-25/h7-19,22,30-33,36H,1,20-21,23-24,35H2,2-6H3/t30-,31?,32?,33+/m0/s1.

What are the key properties of (2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-1-N-(6-phenoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl)-4-phenylbutane-1,3-diamine?

(2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-1-N-(6-phenoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl)-4-phenylbutane-1,3-diamine has a molecular weight of 558.84 g/mol, XLogP of 7.72, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-1-N-(6-phenoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl)-4-phenylbutane-1,3-diamine is sourced from PubChem (CID 59423729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).