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

C34H46N2O3Si — CID 69285371

IUPAC(2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-N-(6-phenoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl)-4-phenylbutane-1,3-diamine
SMILESC=CCOC1CC(N[C@@H](Cc2ccccc2)[C@@H](CN)O[Si](C)(C)C(C)(C)C)c2cc(Oc3ccccc3)ccc21
InChIInChI=1S/C34H46N2O3Si/c1-7-20-37-32-23-30(29-22-27(18-19-28(29)32)38-26-16-12-9-13-17-26)36-31(21-25-14-10-8-11-15-25)33(24-35)39-40(5,6)34(2,3)4/h7-19,22,30-33,36H,1,20-21,23-24,35H2,2-6H3/t30?,31-,32?,33+/m0/s1
InChIKeyKQIZVMJWVOCHKA-XFTGZLTISA-N
MW558.84 g/mol
LogP7.72
Rot. Bonds13

About (2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-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-3-N-(6-phenoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl)-4-phenylbutane-1,3-diamine (PubChem CID 69285371) 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-3-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-3-N-(6-phenoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl)-4-phenylbutane-1,3-diamine
PubChem CID69285371
Molecular FormulaC34H46N2O3Si
Molecular Weight558.84 g/mol
Exact Mass558.33
IUPAC Name(2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-N-(6-phenoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl)-4-phenylbutane-1,3-diamine
SMILESC=CCOC1CC(N[C@@H](Cc2ccccc2)[C@@H](CN)O[Si](C)(C)C(C)(C)C)c2cc(Oc3ccccc3)ccc21
InChIInChI=1S/C34H46N2O3Si/c1-7-20-37-32-23-30(29-22-27(18-19-28(29)32)38-26-16-12-9-13-17-26)36-31(21-25-14-10-8-11-15-25)33(24-35)39-40(5,6)34(2,3)4/h7-19,22,30-33,36H,1,20-21,23-24,35H2,2-6H3/t30?,31-,32?,33+/m0/s1
InChIKeyKQIZVMJWVOCHKA-XFTGZLTISA-N
XLogP7.72
TPSA65.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.84
LogP ≤ 57.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-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-3-N-(6-phenoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl)-4-phenylbutane-1,3-diamine (CID 69285371) is (2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-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-3-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-3-N-(6-phenoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl)-4-phenylbutane-1,3-diamine is C=CCOC1CC(N[C@@H](Cc2ccccc2)[C@@H](CN)O[Si](C)(C)C(C)(C)C)c2cc(Oc3ccccc3)ccc21.
What is the InChIKey of (2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-N-(6-phenoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl)-4-phenylbutane-1,3-diamine?
The InChIKey is KQIZVMJWVOCHKA-XFTGZLTISA-N. The full InChI is InChI=1S/C34H46N2O3Si/c1-7-20-37-32-23-30(29-22-27(18-19-28(29)32)38-26-16-12-9-13-17-26)36-31(21-25-14-10-8-11-15-25)33(24-35)39-40(5,6)34(2,3)4/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-3-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-3-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-3-N-(6-phenoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl)-4-phenylbutane-1,3-diamine is sourced from PubChem (CID 69285371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).