benzyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]hexan-2-yl]-N-(3-methylbutyl)carbamate

C52H64FN3O6Si — CID 86708054

IUPACbenzyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]hexan-2-yl]-N-(3-methylbutyl)carbamate
SMILESCOC(=O)N[C@H](C(=O)NCC(F)CC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N(CCC(C)C)C(=O)OCc1ccccc1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C52H64FN3O6Si/c1-39(2)34-35-56(51(59)61-37-40-22-12-7-13-23-40)44(38-62-63(52(3,4)5,45-28-18-10-19-29-45)46-30-20-11-21-31-46)33-32-43(53)36-54-49(57)48(55-50(58)60-6)47(41-24-14-8-15-25-41)42-26-16-9-17-27-42/h7-31,39,43-44,47-48H,32-38H2,1-6H3,(H,54,57)(H,55,58)/t43?,44-,48-/m0/s1
InChIKeyPQVXCIPJGFDPEY-OXZJFXDYSA-N
MW874.18 g/mol
LogP9.41
Rot. Bonds21

About benzyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]hexan-2-yl]-N-(3-methylbutyl)carbamate

benzyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]hexan-2-yl]-N-(3-methylbutyl)carbamate (PubChem CID 86708054) has the molecular formula C52H64FN3O6Si and a molecular weight of 874.18 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]hexan-2-yl]-N-(3-methylbutyl)carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]hexan-2-yl]-N-(3-methylbutyl)carbamate
PubChem CID86708054
Molecular FormulaC52H64FN3O6Si
Molecular Weight874.18 g/mol
Exact Mass873.45
IUPAC Namebenzyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]hexan-2-yl]-N-(3-methylbutyl)carbamate
SMILESCOC(=O)N[C@H](C(=O)NCC(F)CC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N(CCC(C)C)C(=O)OCc1ccccc1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C52H64FN3O6Si/c1-39(2)34-35-56(51(59)61-37-40-22-12-7-13-23-40)44(38-62-63(52(3,4)5,45-28-18-10-19-29-45)46-30-20-11-21-31-46)33-32-43(53)36-54-49(57)48(55-50(58)60-6)47(41-24-14-8-15-25-41)42-26-16-9-17-27-42/h7-31,39,43-44,47-48H,32-38H2,1-6H3,(H,54,57)(H,55,58)/t43?,44-,48-/m0/s1
InChIKeyPQVXCIPJGFDPEY-OXZJFXDYSA-N
XLogP9.41
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.18
LogP ≤ 59.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]hexan-2-yl]-N-(3-methylbutyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]hexan-2-yl]-N-(3-methylbutyl)carbamate?
The IUPAC name of benzyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]hexan-2-yl]-N-(3-methylbutyl)carbamate (CID 86708054) is benzyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]hexan-2-yl]-N-(3-methylbutyl)carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]hexan-2-yl]-N-(3-methylbutyl)carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]hexan-2-yl]-N-(3-methylbutyl)carbamate is COC(=O)N[C@H](C(=O)NCC(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)-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]hexan-2-yl]-N-(3-methylbutyl)carbamate?
The InChIKey is PQVXCIPJGFDPEY-OXZJFXDYSA-N. The full InChI is InChI=1S/C52H64FN3O6Si/c1-39(2)34-35-56(51(59)61-37-40-22-12-7-13-23-40)44(38-62-63(52(3,4)5,45-28-18-10-19-29-45)46-30-20-11-21-31-46)33-32-43(53)36-54-49(57)48(55-50(58)60-6)47(41-24-14-8-15-25-41)42-26-16-9-17-27-42/h7-31,39,43-44,47-48H,32-38H2,1-6H3,(H,54,57)(H,55,58)/t43?,44-,48-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]hexan-2-yl]-N-(3-methylbutyl)carbamate?
benzyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]hexan-2-yl]-N-(3-methylbutyl)carbamate has a molecular weight of 874.18 g/mol, XLogP of 9.41, 21 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]hexan-2-yl]-N-(3-methylbutyl)carbamate is sourced from PubChem (CID 86708054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).