tert-butyl N-[2-[4-(benzhydrylcarbamoylamino)phenyl]ethyl]-N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]carbamate

C51H60N4O6Si — CID 66941732

IUPACtert-butyl N-[2-[4-(benzhydrylcarbamoylamino)phenyl]ethyl]-N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCc1ccc(NC(=O)NC(c2ccccc2)c2ccccc2)cc1)C[C@H](O[Si](C)(C)C(C)(C)C)c1ccc(OCc2ccccc2)c2[nH]c(=O)ccc12
InChIInChI=1S/C51H60N4O6Si/c1-50(2,3)60-49(58)55(33-32-36-24-26-40(27-25-36)52-48(57)54-46(38-20-14-10-15-21-38)39-22-16-11-17-23-39)34-44(61-62(7,8)51(4,5)6)41-28-30-43(47-42(41)29-31-45(56)53-47)59-35-37-18-12-9-13-19-37/h9-31,44,46H,32-35H2,1-8H3,(H,53,56)(H2,52,54,57)/t44-/m0/s1
InChIKeyXKLWLMKWHKYPAB-SJARJILFSA-N
MW853.15 g/mol
LogP11.56
Rot. Bonds15

About tert-butyl N-[2-[4-(benzhydrylcarbamoylamino)phenyl]ethyl]-N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]carbamate

tert-butyl N-[2-[4-(benzhydrylcarbamoylamino)phenyl]ethyl]-N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]carbamate (PubChem CID 66941732) has the molecular formula C51H60N4O6Si and a molecular weight of 853.15 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(benzhydrylcarbamoylamino)phenyl]ethyl]-N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-(benzhydrylcarbamoylamino)phenyl]ethyl]-N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]carbamate
PubChem CID66941732
Molecular FormulaC51H60N4O6Si
Molecular Weight853.15 g/mol
Exact Mass852.43
IUPAC Nametert-butyl N-[2-[4-(benzhydrylcarbamoylamino)phenyl]ethyl]-N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCc1ccc(NC(=O)NC(c2ccccc2)c2ccccc2)cc1)C[C@H](O[Si](C)(C)C(C)(C)C)c1ccc(OCc2ccccc2)c2[nH]c(=O)ccc12
InChIInChI=1S/C51H60N4O6Si/c1-50(2,3)60-49(58)55(33-32-36-24-26-40(27-25-36)52-48(57)54-46(38-20-14-10-15-21-38)39-22-16-11-17-23-39)34-44(61-62(7,8)51(4,5)6)41-28-30-43(47-42(41)29-31-45(56)53-47)59-35-37-18-12-9-13-19-37/h9-31,44,46H,32-35H2,1-8H3,(H,53,56)(H2,52,54,57)/t44-/m0/s1
InChIKeyXKLWLMKWHKYPAB-SJARJILFSA-N
XLogP11.56
TPSA121.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.15
LogP ≤ 511.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-(benzhydrylcarbamoylamino)phenyl]ethyl]-N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-(benzhydrylcarbamoylamino)phenyl]ethyl]-N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]carbamate (CID 66941732) is tert-butyl N-[2-[4-(benzhydrylcarbamoylamino)phenyl]ethyl]-N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-(benzhydrylcarbamoylamino)phenyl]ethyl]-N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-(benzhydrylcarbamoylamino)phenyl]ethyl]-N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]carbamate is CC(C)(C)OC(=O)N(CCc1ccc(NC(=O)NC(c2ccccc2)c2ccccc2)cc1)C[C@H](O[Si](C)(C)C(C)(C)C)c1ccc(OCc2ccccc2)c2[nH]c(=O)ccc12.
What is the InChIKey of tert-butyl N-[2-[4-(benzhydrylcarbamoylamino)phenyl]ethyl]-N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]carbamate?
The InChIKey is XKLWLMKWHKYPAB-SJARJILFSA-N. The full InChI is InChI=1S/C51H60N4O6Si/c1-50(2,3)60-49(58)55(33-32-36-24-26-40(27-25-36)52-48(57)54-46(38-20-14-10-15-21-38)39-22-16-11-17-23-39)34-44(61-62(7,8)51(4,5)6)41-28-30-43(47-42(41)29-31-45(56)53-47)59-35-37-18-12-9-13-19-37/h9-31,44,46H,32-35H2,1-8H3,(H,53,56)(H2,52,54,57)/t44-/m0/s1.
What are the key properties of tert-butyl N-[2-[4-(benzhydrylcarbamoylamino)phenyl]ethyl]-N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]carbamate?
tert-butyl N-[2-[4-(benzhydrylcarbamoylamino)phenyl]ethyl]-N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]carbamate has a molecular weight of 853.15 g/mol, XLogP of 11.56, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-(benzhydrylcarbamoylamino)phenyl]ethyl]-N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]carbamate is sourced from PubChem (CID 66941732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).