benzyl (2S)-2-[[(2R)-2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]-propanoylamino]-4-oxo-4-(tritylamino)butanoate

C41H48N2O5 — CID 90287096

IUPACbenzyl (2S)-2-[[(2R)-2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]-propanoylamino]-4-oxo-4-(tritylamino)butanoate
SMILESCCC(=O)N(C[C@@H](C)COC(C)(C)C)[C@@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C41H48N2O5/c1-6-38(45)43(28-31(2)29-48-40(3,4)5)36(39(46)47-30-32-19-11-7-12-20-32)27-37(44)42-41(33-21-13-8-14-22-33,34-23-15-9-16-24-34)35-25-17-10-18-26-35/h7-26,31,36H,6,27-30H2,1-5H3,(H,42,44)/t31-,36+/m1/s1
InChIKeyZZRLEJKCAGRJBN-PJTQZDKOSA-N
MW648.84 g/mol
LogP7.29
Rot. Bonds15

About benzyl (2S)-2-[[(2R)-2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]-propanoylamino]-4-oxo-4-(tritylamino)butanoate

benzyl (2S)-2-[[(2R)-2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]-propanoylamino]-4-oxo-4-(tritylamino)butanoate (PubChem CID 90287096) has the molecular formula C41H48N2O5 and a molecular weight of 648.84 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2R)-2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]-propanoylamino]-4-oxo-4-(tritylamino)butanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2R)-2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]-propanoylamino]-4-oxo-4-(tritylamino)butanoate
PubChem CID90287096
Molecular FormulaC41H48N2O5
Molecular Weight648.84 g/mol
Exact Mass648.36
IUPAC Namebenzyl (2S)-2-[[(2R)-2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]-propanoylamino]-4-oxo-4-(tritylamino)butanoate
SMILESCCC(=O)N(C[C@@H](C)COC(C)(C)C)[C@@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C41H48N2O5/c1-6-38(45)43(28-31(2)29-48-40(3,4)5)36(39(46)47-30-32-19-11-7-12-20-32)27-37(44)42-41(33-21-13-8-14-22-33,34-23-15-9-16-24-34)35-25-17-10-18-26-35/h7-26,31,36H,6,27-30H2,1-5H3,(H,42,44)/t31-,36+/m1/s1
InChIKeyZZRLEJKCAGRJBN-PJTQZDKOSA-N
XLogP7.29
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.84
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2R)-2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]-propanoylamino]-4-oxo-4-(tritylamino)butanoate?
The IUPAC name of benzyl (2S)-2-[[(2R)-2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]-propanoylamino]-4-oxo-4-(tritylamino)butanoate (CID 90287096) is benzyl (2S)-2-[[(2R)-2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]-propanoylamino]-4-oxo-4-(tritylamino)butanoate.
What is the SMILES notation for benzyl (2S)-2-[[(2R)-2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]-propanoylamino]-4-oxo-4-(tritylamino)butanoate?
The canonical SMILES for benzyl (2S)-2-[[(2R)-2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]-propanoylamino]-4-oxo-4-(tritylamino)butanoate is CCC(=O)N(C[C@@H](C)COC(C)(C)C)[C@@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[(2R)-2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]-propanoylamino]-4-oxo-4-(tritylamino)butanoate?
The InChIKey is ZZRLEJKCAGRJBN-PJTQZDKOSA-N. The full InChI is InChI=1S/C41H48N2O5/c1-6-38(45)43(28-31(2)29-48-40(3,4)5)36(39(46)47-30-32-19-11-7-12-20-32)27-37(44)42-41(33-21-13-8-14-22-33,34-23-15-9-16-24-34)35-25-17-10-18-26-35/h7-26,31,36H,6,27-30H2,1-5H3,(H,42,44)/t31-,36+/m1/s1.
What are the key properties of benzyl (2S)-2-[[(2R)-2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]-propanoylamino]-4-oxo-4-(tritylamino)butanoate?
benzyl (2S)-2-[[(2R)-2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]-propanoylamino]-4-oxo-4-(tritylamino)butanoate has a molecular weight of 648.84 g/mol, XLogP of 7.29, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2R)-2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]-propanoylamino]-4-oxo-4-(tritylamino)butanoate is sourced from PubChem (CID 90287096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).