tert-butyl N-[(2R)-1-[[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C45H59BN2O7Si — CID 11735387

IUPACtert-butyl N-[(2R)-1-[[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCOc1ccc([C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C45H59BN2O7Si/c1-42(2,3)53-41(50)48-37(29-32-21-15-12-16-22-32)40(49)47-38(33-27-28-39(51-11)36(30-33)46-54-44(7,8)45(9,10)55-46)31-52-56(43(4,5)6,34-23-17-13-18-24-34)35-25-19-14-20-26-35/h12-28,30,37-38H,29,31H2,1-11H3,(H,47,49)(H,48,50)/t37-,38+/m1/s1
InChIKeyYULXNGMKWNESGG-AMAPPZPBSA-N
MW778.87 g/mol
LogP6.86
Rot. Bonds13

About tert-butyl N-[(2R)-1-[[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2R)-1-[[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 11735387) has the molecular formula C45H59BN2O7Si and a molecular weight of 778.87 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID11735387
Molecular FormulaC45H59BN2O7Si
Molecular Weight778.87 g/mol
Exact Mass778.42
IUPAC Nametert-butyl N-[(2R)-1-[[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCOc1ccc([C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C45H59BN2O7Si/c1-42(2,3)53-41(50)48-37(29-32-21-15-12-16-22-32)40(49)47-38(33-27-28-39(51-11)36(30-33)46-54-44(7,8)45(9,10)55-46)31-52-56(43(4,5)6,34-23-17-13-18-24-34)35-25-19-14-20-26-35/h12-28,30,37-38H,29,31H2,1-11H3,(H,47,49)(H,48,50)/t37-,38+/m1/s1
InChIKeyYULXNGMKWNESGG-AMAPPZPBSA-N
XLogP6.86
TPSA104.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.87
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2R)-1-[[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-oxo-1-(propan-2-ylamino)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamate
CID 140898727
tert-butyl (4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoate
CID 59914208
ethyl 3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 175198201
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 101197830
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7452250
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
benzyl (2R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 45142389
tert-butyl (2S)-2-[[(2S)-3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate
CID 11007092
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(1-phenylpropan-2-ylamino)propan-2-yl]carbamate
CID 148813145
(2S)-2-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,6-dimethoxyanilino]-3-phenylpropanoic acid
CID 70073946
methyl 3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoate
CID 577450
tert-butyl N-[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15225080

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 11735387) is tert-butyl N-[(2R)-1-[[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is COc1ccc([C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of tert-butyl N-[(2R)-1-[[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is YULXNGMKWNESGG-AMAPPZPBSA-N. The full InChI is InChI=1S/C45H59BN2O7Si/c1-42(2,3)53-41(50)48-37(29-32-21-15-12-16-22-32)40(49)47-38(33-27-28-39(51-11)36(30-33)46-54-44(7,8)45(9,10)55-46)31-52-56(43(4,5)6,34-23-17-13-18-24-34)35-25-19-14-20-26-35/h12-28,30,37-38H,29,31H2,1-11H3,(H,47,49)(H,48,50)/t37-,38+/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-[[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 778.87 g/mol, XLogP of 6.86, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 11735387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).