benzyl N-[(2R,4R)-8-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]octan-4-yl]-N-(phenylmethoxycarbonylamino)carbamate

C46H60N4O10Si — CID 73054644

IUPACbenzyl N-[(2R,4R)-8-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]octan-4-yl]-N-(phenylmethoxycarbonylamino)carbamate
SMILESCC(C)(C)[Si](C)(C)OCCCC[C@H](C[C@H](CO)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C46H60N4O10Si/c1-46(2,3)61(4,5)60-29-19-18-28-40(49(44(54)58-34-38-24-14-8-15-25-38)47-42(52)56-32-36-20-10-6-11-21-36)30-41(31-51)50(45(55)59-35-39-26-16-9-17-27-39)48-43(53)57-33-37-22-12-7-13-23-37/h6-17,20-27,40-41,51H,18-19,28-35H2,1-5H3,(H,47,52)(H,48,53)/t40-,41-/m1/s1
InChIKeyIRVONSZQIUCURH-GYOJGHLZSA-N
MW857.09 g/mol
LogP9.26
Rot. Bonds19

About benzyl N-[(2R,4R)-8-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]octan-4-yl]-N-(phenylmethoxycarbonylamino)carbamate

benzyl N-[(2R,4R)-8-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]octan-4-yl]-N-(phenylmethoxycarbonylamino)carbamate (PubChem CID 73054644) has the molecular formula C46H60N4O10Si and a molecular weight of 857.09 g/mol. Its IUPAC name is benzyl N-[(2R,4R)-8-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]octan-4-yl]-N-(phenylmethoxycarbonylamino)carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R,4R)-8-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]octan-4-yl]-N-(phenylmethoxycarbonylamino)carbamate
PubChem CID73054644
Molecular FormulaC46H60N4O10Si
Molecular Weight857.09 g/mol
Exact Mass856.41
IUPAC Namebenzyl N-[(2R,4R)-8-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]octan-4-yl]-N-(phenylmethoxycarbonylamino)carbamate
SMILESCC(C)(C)[Si](C)(C)OCCCC[C@H](C[C@H](CO)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C46H60N4O10Si/c1-46(2,3)61(4,5)60-29-19-18-28-40(49(44(54)58-34-38-24-14-8-15-25-38)47-42(52)56-32-36-20-10-6-11-21-36)30-41(31-51)50(45(55)59-35-39-26-16-9-17-27-39)48-43(53)57-33-37-22-12-7-13-23-37/h6-17,20-27,40-41,51H,18-19,28-35H2,1-5H3,(H,47,52)(H,48,53)/t40-,41-/m1/s1
InChIKeyIRVONSZQIUCURH-GYOJGHLZSA-N
XLogP9.26
TPSA165.20 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.09
LogP ≤ 59.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R,4R)-8-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]octan-4-yl]-N-(phenylmethoxycarbonylamino)carbamate?
The IUPAC name of benzyl N-[(2R,4R)-8-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]octan-4-yl]-N-(phenylmethoxycarbonylamino)carbamate (CID 73054644) is benzyl N-[(2R,4R)-8-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]octan-4-yl]-N-(phenylmethoxycarbonylamino)carbamate.
What is the SMILES notation for benzyl N-[(2R,4R)-8-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]octan-4-yl]-N-(phenylmethoxycarbonylamino)carbamate?
The canonical SMILES for benzyl N-[(2R,4R)-8-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]octan-4-yl]-N-(phenylmethoxycarbonylamino)carbamate is CC(C)(C)[Si](C)(C)OCCCC[C@H](C[C@H](CO)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2R,4R)-8-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]octan-4-yl]-N-(phenylmethoxycarbonylamino)carbamate?
The InChIKey is IRVONSZQIUCURH-GYOJGHLZSA-N. The full InChI is InChI=1S/C46H60N4O10Si/c1-46(2,3)61(4,5)60-29-19-18-28-40(49(44(54)58-34-38-24-14-8-15-25-38)47-42(52)56-32-36-20-10-6-11-21-36)30-41(31-51)50(45(55)59-35-39-26-16-9-17-27-39)48-43(53)57-33-37-22-12-7-13-23-37/h6-17,20-27,40-41,51H,18-19,28-35H2,1-5H3,(H,47,52)(H,48,53)/t40-,41-/m1/s1.
What are the key properties of benzyl N-[(2R,4R)-8-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]octan-4-yl]-N-(phenylmethoxycarbonylamino)carbamate?
benzyl N-[(2R,4R)-8-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]octan-4-yl]-N-(phenylmethoxycarbonylamino)carbamate has a molecular weight of 857.09 g/mol, XLogP of 9.26, 19 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R,4R)-8-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]octan-4-yl]-N-(phenylmethoxycarbonylamino)carbamate is sourced from PubChem (CID 73054644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).