methyl N-[(2S,9S)-10-[tert-butyl(diphenyl)silyl]oxy-6-fluoro-9-(3-methylbutylamino)-3-oxo-1,1-diphenyldecan-2-yl]carbamate

C45H59FN2O4Si — CID 149337284

IUPACmethyl N-[(2S,9S)-10-[tert-butyl(diphenyl)silyl]oxy-6-fluoro-9-(3-methylbutylamino)-3-oxo-1,1-diphenyldecan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)CCC(F)CC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NCCC(C)C)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C45H59FN2O4Si/c1-34(2)31-32-47-38(33-52-53(45(3,4)5,39-23-15-9-16-24-39)40-25-17-10-18-26-40)29-27-37(46)28-30-41(49)43(48-44(50)51-6)42(35-19-11-7-12-20-35)36-21-13-8-14-22-36/h7-26,34,37-38,42-43,47H,27-33H2,1-6H3,(H,48,50)/t37?,38-,43+/m0/s1
InChIKeyYDMJRTDJJKHSDK-WZPNQEGDSA-N
MW739.06 g/mol
LogP8.59
Rot. Bonds20

About methyl N-[(2S,9S)-10-[tert-butyl(diphenyl)silyl]oxy-6-fluoro-9-(3-methylbutylamino)-3-oxo-1,1-diphenyldecan-2-yl]carbamate

methyl N-[(2S,9S)-10-[tert-butyl(diphenyl)silyl]oxy-6-fluoro-9-(3-methylbutylamino)-3-oxo-1,1-diphenyldecan-2-yl]carbamate (PubChem CID 149337284) has the molecular formula C45H59FN2O4Si and a molecular weight of 739.06 g/mol. Its IUPAC name is methyl N-[(2S,9S)-10-[tert-butyl(diphenyl)silyl]oxy-6-fluoro-9-(3-methylbutylamino)-3-oxo-1,1-diphenyldecan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S,9S)-10-[tert-butyl(diphenyl)silyl]oxy-6-fluoro-9-(3-methylbutylamino)-3-oxo-1,1-diphenyldecan-2-yl]carbamate
PubChem CID149337284
Molecular FormulaC45H59FN2O4Si
Molecular Weight739.06 g/mol
Exact Mass738.42
IUPAC Namemethyl N-[(2S,9S)-10-[tert-butyl(diphenyl)silyl]oxy-6-fluoro-9-(3-methylbutylamino)-3-oxo-1,1-diphenyldecan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)CCC(F)CC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NCCC(C)C)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C45H59FN2O4Si/c1-34(2)31-32-47-38(33-52-53(45(3,4)5,39-23-15-9-16-24-39)40-25-17-10-18-26-40)29-27-37(46)28-30-41(49)43(48-44(50)51-6)42(35-19-11-7-12-20-35)36-21-13-8-14-22-36/h7-26,34,37-38,42-43,47H,27-33H2,1-6H3,(H,48,50)/t37?,38-,43+/m0/s1
InChIKeyYDMJRTDJJKHSDK-WZPNQEGDSA-N
XLogP8.59
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.06
LogP ≤ 58.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-3-phenyl-2-(5,5,5-triphenylpentanoylamino)propanoate
CID 44563616
Boc-Dip-Dip-OH
CID 168346679
1,7-diphenylheptan-4-yl (2S)-1-[[(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-(3-fluorophenyl)propan-2-yl]carbamoyl]piperidine-2-carboxylate
CID 60048276
benzyl[(2S)-1-{[tert-butyl(diphenyl)silyl]oxy}-5-fluoro-6-{[N-(methoxycarbonyl)-beta-phenyl-L-phenylalanyl]amino}hexan-2-yl](3-methylbutyl)carbamate
CID 86708054
N-{(5S)-6-{[tert-butyl(diphenyl)silyl]oxy}-2-fluoro-5-[(3-methylbutyl)amino]hexyl}-Nalpha-(methoxycarbonyl)-beta-phenyl-L-phenylalaninamide
CID 86708055
methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[(5S)-6-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-5-(3-methylbutylamino)hexyl]carbamate
CID 89916918
methyl N-[1-[[6-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-5-(3-methylbutylamino)hexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 123255270
benzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]hexan-2-yl]-N-(3-methylbutyl)carbamate
CID 144370318
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
[(3S,6R)-6-[2-[2-[(3S)-3-(methoxycarbonylamino)-2-oxo-4,4-diphenylbutyl]phenyl]ethyl]morpholin-3-yl]methyl N-[(3S,4R)-4-fluorooxolan-3-yl]carbamate
CID 148361949
methyl N-[(2S)-4-[2-[2-[(2R,5S)-5-(carbamoyloxymethyl)morpholin-2-yl]ethyl]-3-fluorophenyl]-1,1-bis(4-fluorophenyl)-3-oxobutan-2-yl]carbamate
CID 148878485
ethyl (2S,9S)-2-amino-4,4-difluoro-9-(methoxycarbonylamino)-8-oxo-10,10-diphenyldecanoate
CID 157250882

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,9S)-10-[tert-butyl(diphenyl)silyl]oxy-6-fluoro-9-(3-methylbutylamino)-3-oxo-1,1-diphenyldecan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S,9S)-10-[tert-butyl(diphenyl)silyl]oxy-6-fluoro-9-(3-methylbutylamino)-3-oxo-1,1-diphenyldecan-2-yl]carbamate (CID 149337284) is methyl N-[(2S,9S)-10-[tert-butyl(diphenyl)silyl]oxy-6-fluoro-9-(3-methylbutylamino)-3-oxo-1,1-diphenyldecan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S,9S)-10-[tert-butyl(diphenyl)silyl]oxy-6-fluoro-9-(3-methylbutylamino)-3-oxo-1,1-diphenyldecan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S,9S)-10-[tert-butyl(diphenyl)silyl]oxy-6-fluoro-9-(3-methylbutylamino)-3-oxo-1,1-diphenyldecan-2-yl]carbamate is COC(=O)N[C@H](C(=O)CCC(F)CC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NCCC(C)C)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl N-[(2S,9S)-10-[tert-butyl(diphenyl)silyl]oxy-6-fluoro-9-(3-methylbutylamino)-3-oxo-1,1-diphenyldecan-2-yl]carbamate?
The InChIKey is YDMJRTDJJKHSDK-WZPNQEGDSA-N. The full InChI is InChI=1S/C45H59FN2O4Si/c1-34(2)31-32-47-38(33-52-53(45(3,4)5,39-23-15-9-16-24-39)40-25-17-10-18-26-40)29-27-37(46)28-30-41(49)43(48-44(50)51-6)42(35-19-11-7-12-20-35)36-21-13-8-14-22-36/h7-26,34,37-38,42-43,47H,27-33H2,1-6H3,(H,48,50)/t37?,38-,43+/m0/s1.
What are the key properties of methyl N-[(2S,9S)-10-[tert-butyl(diphenyl)silyl]oxy-6-fluoro-9-(3-methylbutylamino)-3-oxo-1,1-diphenyldecan-2-yl]carbamate?
methyl N-[(2S,9S)-10-[tert-butyl(diphenyl)silyl]oxy-6-fluoro-9-(3-methylbutylamino)-3-oxo-1,1-diphenyldecan-2-yl]carbamate has a molecular weight of 739.06 g/mol, XLogP of 8.59, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S,9S)-10-[tert-butyl(diphenyl)silyl]oxy-6-fluoro-9-(3-methylbutylamino)-3-oxo-1,1-diphenyldecan-2-yl]carbamate is sourced from PubChem (CID 149337284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).