benzyl 4-[(2R)-2-[[benzyl-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-2-(butylamino)benzoate

C50H62N2O5Si — CID 20627805

IUPACbenzyl 4-[(2R)-2-[[benzyl-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-2-(butylamino)benzoate
SMILESCCCCNc1cc(-c2ccc3c(c2)CC[C@H](CN(Cc2ccccc2)C[C@@H](COc2ccccc2)O[Si](C)(C)C(C)(C)C)O3)ccc1C(=O)OCc1ccccc1
InChIInChI=1S/C50H62N2O5Si/c1-7-8-30-51-47-32-41(25-28-46(47)49(53)55-36-39-20-14-10-15-21-39)40-26-29-48-42(31-40)24-27-44(56-48)34-52(33-38-18-12-9-13-19-38)35-45(57-58(5,6)50(2,3)4)37-54-43-22-16-11-17-23-43/h9-23,25-26,28-29,31-32,44-45,51H,7-8,24,27,30,33-37H2,1-6H3/t44-,45+/m1/s1
InChIKeyPXWLZXAGLLHUJJ-UVTBUIGASA-N
MW799.14 g/mol
LogP11.59
Rot. Bonds19

About benzyl 4-[(2R)-2-[[benzyl-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-2-(butylamino)benzoate

benzyl 4-[(2R)-2-[[benzyl-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-2-(butylamino)benzoate (PubChem CID 20627805) has the molecular formula C50H62N2O5Si and a molecular weight of 799.14 g/mol. Its IUPAC name is benzyl 4-[(2R)-2-[[benzyl-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-2-(butylamino)benzoate.

Molecular Properties

Compound Namebenzyl 4-[(2R)-2-[[benzyl-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-2-(butylamino)benzoate
PubChem CID20627805
Molecular FormulaC50H62N2O5Si
Molecular Weight799.14 g/mol
Exact Mass798.44
IUPAC Namebenzyl 4-[(2R)-2-[[benzyl-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-2-(butylamino)benzoate
SMILESCCCCNc1cc(-c2ccc3c(c2)CC[C@H](CN(Cc2ccccc2)C[C@@H](COc2ccccc2)O[Si](C)(C)C(C)(C)C)O3)ccc1C(=O)OCc1ccccc1
InChIInChI=1S/C50H62N2O5Si/c1-7-8-30-51-47-32-41(25-28-46(47)49(53)55-36-39-20-14-10-15-21-39)40-26-29-48-42(31-40)24-27-44(56-48)34-52(33-38-18-12-9-13-19-38)35-45(57-58(5,6)50(2,3)4)37-54-43-22-16-11-17-23-43/h9-23,25-26,28-29,31-32,44-45,51H,7-8,24,27,30,33-37H2,1-6H3/t44-,45+/m1/s1
InChIKeyPXWLZXAGLLHUJJ-UVTBUIGASA-N
XLogP11.59
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.14
LogP ≤ 511.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(2R)-2-[[benzyl-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-2-(butylamino)benzoate?
The IUPAC name of benzyl 4-[(2R)-2-[[benzyl-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-2-(butylamino)benzoate (CID 20627805) is benzyl 4-[(2R)-2-[[benzyl-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-2-(butylamino)benzoate.
What is the SMILES notation for benzyl 4-[(2R)-2-[[benzyl-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-2-(butylamino)benzoate?
The canonical SMILES for benzyl 4-[(2R)-2-[[benzyl-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-2-(butylamino)benzoate is CCCCNc1cc(-c2ccc3c(c2)CC[C@H](CN(Cc2ccccc2)C[C@@H](COc2ccccc2)O[Si](C)(C)C(C)(C)C)O3)ccc1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-[(2R)-2-[[benzyl-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-2-(butylamino)benzoate?
The InChIKey is PXWLZXAGLLHUJJ-UVTBUIGASA-N. The full InChI is InChI=1S/C50H62N2O5Si/c1-7-8-30-51-47-32-41(25-28-46(47)49(53)55-36-39-20-14-10-15-21-39)40-26-29-48-42(31-40)24-27-44(56-48)34-52(33-38-18-12-9-13-19-38)35-45(57-58(5,6)50(2,3)4)37-54-43-22-16-11-17-23-43/h9-23,25-26,28-29,31-32,44-45,51H,7-8,24,27,30,33-37H2,1-6H3/t44-,45+/m1/s1.
What are the key properties of benzyl 4-[(2R)-2-[[benzyl-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-2-(butylamino)benzoate?
benzyl 4-[(2R)-2-[[benzyl-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-2-(butylamino)benzoate has a molecular weight of 799.14 g/mol, XLogP of 11.59, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(2R)-2-[[benzyl-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-2-(butylamino)benzoate is sourced from PubChem (CID 20627805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).