benzyl N-[(2S,9S)-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-9-(methoxycarbonylamino)-8-oxo-10,10-diphenyldecan-2-yl]-N-(3-methylbutyl)carbamate

C53H65FN2O6Si — CID 147974062

IUPACbenzyl N-[(2S,9S)-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-9-(methoxycarbonylamino)-8-oxo-10,10-diphenyldecan-2-yl]-N-(3-methylbutyl)carbamate
SMILESCOC(=O)N[C@H](C(=O)CCC(F)CC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N(CCC(C)C)C(=O)OCc1ccccc1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C53H65FN2O6Si/c1-40(2)36-37-56(52(59)61-38-41-22-12-7-13-23-41)45(39-62-63(53(3,4)5,46-28-18-10-19-29-46)47-30-20-11-21-31-47)34-32-44(54)33-35-48(57)50(55-51(58)60-6)49(42-24-14-8-15-25-42)43-26-16-9-17-27-43/h7-31,40,44-45,49-50H,32-39H2,1-6H3,(H,55,58)/t44?,45-,50+/m0/s1
InChIKeyIRXVUZHSKRXVFZ-HIJGHIPXSA-N
MW873.20 g/mol
LogP10.64
Rot. Bonds22

About benzyl N-[(2S,9S)-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-9-(methoxycarbonylamino)-8-oxo-10,10-diphenyldecan-2-yl]-N-(3-methylbutyl)carbamate

benzyl N-[(2S,9S)-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-9-(methoxycarbonylamino)-8-oxo-10,10-diphenyldecan-2-yl]-N-(3-methylbutyl)carbamate (PubChem CID 147974062) has the molecular formula C53H65FN2O6Si and a molecular weight of 873.20 g/mol. Its IUPAC name is benzyl N-[(2S,9S)-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-9-(methoxycarbonylamino)-8-oxo-10,10-diphenyldecan-2-yl]-N-(3-methylbutyl)carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S,9S)-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-9-(methoxycarbonylamino)-8-oxo-10,10-diphenyldecan-2-yl]-N-(3-methylbutyl)carbamate
PubChem CID147974062
Molecular FormulaC53H65FN2O6Si
Molecular Weight873.20 g/mol
Exact Mass872.46
IUPAC Namebenzyl N-[(2S,9S)-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-9-(methoxycarbonylamino)-8-oxo-10,10-diphenyldecan-2-yl]-N-(3-methylbutyl)carbamate
SMILESCOC(=O)N[C@H](C(=O)CCC(F)CC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N(CCC(C)C)C(=O)OCc1ccccc1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C53H65FN2O6Si/c1-40(2)36-37-56(52(59)61-38-41-22-12-7-13-23-41)45(39-62-63(53(3,4)5,46-28-18-10-19-29-46)47-30-20-11-21-31-47)34-32-44(54)33-35-48(57)50(55-51(58)60-6)49(42-24-14-8-15-25-42)43-26-16-9-17-27-43/h7-31,40,44-45,49-50H,32-39H2,1-6H3,(H,55,58)/t44?,45-,50+/m0/s1
InChIKeyIRXVUZHSKRXVFZ-HIJGHIPXSA-N
XLogP10.64
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.20
LogP ≤ 510.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl N-[(2S,9S)-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-9-(methoxycarbonylamino)-8-oxo-10,10-diphenyldecan-2-yl]-N-(3-methylbutyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,9S)-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-9-(methoxycarbonylamino)-8-oxo-10,10-diphenyldecan-2-yl]-N-(3-methylbutyl)carbamate?
The IUPAC name of benzyl N-[(2S,9S)-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-9-(methoxycarbonylamino)-8-oxo-10,10-diphenyldecan-2-yl]-N-(3-methylbutyl)carbamate (CID 147974062) is benzyl N-[(2S,9S)-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-9-(methoxycarbonylamino)-8-oxo-10,10-diphenyldecan-2-yl]-N-(3-methylbutyl)carbamate.
What is the SMILES notation for benzyl N-[(2S,9S)-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-9-(methoxycarbonylamino)-8-oxo-10,10-diphenyldecan-2-yl]-N-(3-methylbutyl)carbamate?
The canonical SMILES for benzyl N-[(2S,9S)-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-9-(methoxycarbonylamino)-8-oxo-10,10-diphenyldecan-2-yl]-N-(3-methylbutyl)carbamate is COC(=O)N[C@H](C(=O)CCC(F)CC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N(CCC(C)C)C(=O)OCc1ccccc1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of benzyl N-[(2S,9S)-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-9-(methoxycarbonylamino)-8-oxo-10,10-diphenyldecan-2-yl]-N-(3-methylbutyl)carbamate?
The InChIKey is IRXVUZHSKRXVFZ-HIJGHIPXSA-N. The full InChI is InChI=1S/C53H65FN2O6Si/c1-40(2)36-37-56(52(59)61-38-41-22-12-7-13-23-41)45(39-62-63(53(3,4)5,46-28-18-10-19-29-46)47-30-20-11-21-31-47)34-32-44(54)33-35-48(57)50(55-51(58)60-6)49(42-24-14-8-15-25-42)43-26-16-9-17-27-43/h7-31,40,44-45,49-50H,32-39H2,1-6H3,(H,55,58)/t44?,45-,50+/m0/s1.
What are the key properties of benzyl N-[(2S,9S)-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-9-(methoxycarbonylamino)-8-oxo-10,10-diphenyldecan-2-yl]-N-(3-methylbutyl)carbamate?
benzyl N-[(2S,9S)-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-9-(methoxycarbonylamino)-8-oxo-10,10-diphenyldecan-2-yl]-N-(3-methylbutyl)carbamate has a molecular weight of 873.20 g/mol, XLogP of 10.64, 22 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S,9S)-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-9-(methoxycarbonylamino)-8-oxo-10,10-diphenyldecan-2-yl]-N-(3-methylbutyl)carbamate is sourced from PubChem (CID 147974062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).