tert-butyl N-[(2S)-1-[[(2S)-1-tert-butylsilyloxy-1,1-diphenyl-4-phenylmethoxybutan-2-yl]-(2,2-dimethoxyethyl)amino]-1-oxopropan-2-yl]carbamate

C39H56N2O7Si — CID 154114528

IUPACtert-butyl N-[(2S)-1-[[(2S)-1-tert-butylsilyloxy-1,1-diphenyl-4-phenylmethoxybutan-2-yl]-(2,2-dimethoxyethyl)amino]-1-oxopropan-2-yl]carbamate
SMILESCOC(CN(C(=O)[C@H](C)NC(=O)OC(C)(C)C)[C@@H](CCOCc1ccccc1)C(O[SiH2]C(C)(C)C)(c1ccccc1)c1ccccc1)OC
InChIInChI=1S/C39H56N2O7Si/c1-29(40-36(43)47-37(2,3)4)35(42)41(27-34(44-8)45-9)33(25-26-46-28-30-19-13-10-14-20-30)39(48-49-38(5,6)7,31-21-15-11-16-22-31)32-23-17-12-18-24-32/h10-24,29,33-34H,25-28,49H2,1-9H3,(H,40,43)/t29-,33-/m0/s1
InChIKeyATLVXTMGBYGJGE-ZQAZVOLISA-N
MW692.97 g/mol
LogP6.59
Rot. Bonds17

About tert-butyl N-[(2S)-1-[[(2S)-1-tert-butylsilyloxy-1,1-diphenyl-4-phenylmethoxybutan-2-yl]-(2,2-dimethoxyethyl)amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S)-1-tert-butylsilyloxy-1,1-diphenyl-4-phenylmethoxybutan-2-yl]-(2,2-dimethoxyethyl)amino]-1-oxopropan-2-yl]carbamate (PubChem CID 154114528) has the molecular formula C39H56N2O7Si and a molecular weight of 692.97 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-tert-butylsilyloxy-1,1-diphenyl-4-phenylmethoxybutan-2-yl]-(2,2-dimethoxyethyl)amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(2S)-1-tert-butylsilyloxy-1,1-diphenyl-4-phenylmethoxybutan-2-yl]-(2,2-dimethoxyethyl)amino]-1-oxopropan-2-yl]carbamate
PubChem CID154114528
Molecular FormulaC39H56N2O7Si
Molecular Weight692.97 g/mol
Exact Mass692.39
IUPAC Nametert-butyl N-[(2S)-1-[[(2S)-1-tert-butylsilyloxy-1,1-diphenyl-4-phenylmethoxybutan-2-yl]-(2,2-dimethoxyethyl)amino]-1-oxopropan-2-yl]carbamate
SMILESCOC(CN(C(=O)[C@H](C)NC(=O)OC(C)(C)C)[C@@H](CCOCc1ccccc1)C(O[SiH2]C(C)(C)C)(c1ccccc1)c1ccccc1)OC
InChIInChI=1S/C39H56N2O7Si/c1-29(40-36(43)47-37(2,3)4)35(42)41(27-34(44-8)45-9)33(25-26-46-28-30-19-13-10-14-20-30)39(48-49-38(5,6)7,31-21-15-11-16-22-31)32-23-17-12-18-24-32/h10-24,29,33-34H,25-28,49H2,1-9H3,(H,40,43)/t29-,33-/m0/s1
InChIKeyATLVXTMGBYGJGE-ZQAZVOLISA-N
XLogP6.59
TPSA95.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.97
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[2,2-dimethoxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]acetic acid
CID 135312529
tert-butyl N-[(2R)-3-oxo-6-phenylmethoxyhexan-2-yl]carbamate
CID 165468645
(2S)-1-tert-butylsilyloxy-1,1-diphenyl-4-phenylmethoxybutan-2-amine
CID 154137263
methyl 2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 59710144
tert-butyl N-(1-amino-1-oxo-4-phenylmethoxybutan-2-yl)carbamate
CID 85139690
(2R)-2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoic acid
CID 170433979
tert-butyl N-[(2R,3R,4R)-3-hydroxy-4-methyl-5-phenylmethoxypentan-2-yl]carbamate
CID 10947274
tert-butyl N-(1-cyano-4-phenylmethoxybutan-2-yl)carbamate
CID 67006793
tert-butyl N-[(2S)-5-methyl-3-oxo-6-phenylmethoxyhexan-2-yl]carbamate
CID 165471088
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
tert-butyl N-[1-[benzyl(trimethylsilylmethyl)amino]-1-oxopropan-2-yl]carbamate
CID 174058064
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-tert-butylsilyloxy-1,1-diphenyl-4-phenylmethoxybutan-2-yl]-(2,2-dimethoxyethyl)amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-tert-butylsilyloxy-1,1-diphenyl-4-phenylmethoxybutan-2-yl]-(2,2-dimethoxyethyl)amino]-1-oxopropan-2-yl]carbamate (CID 154114528) is tert-butyl N-[(2S)-1-[[(2S)-1-tert-butylsilyloxy-1,1-diphenyl-4-phenylmethoxybutan-2-yl]-(2,2-dimethoxyethyl)amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-1-tert-butylsilyloxy-1,1-diphenyl-4-phenylmethoxybutan-2-yl]-(2,2-dimethoxyethyl)amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-tert-butylsilyloxy-1,1-diphenyl-4-phenylmethoxybutan-2-yl]-(2,2-dimethoxyethyl)amino]-1-oxopropan-2-yl]carbamate is COC(CN(C(=O)[C@H](C)NC(=O)OC(C)(C)C)[C@@H](CCOCc1ccccc1)C(O[SiH2]C(C)(C)C)(c1ccccc1)c1ccccc1)OC.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-tert-butylsilyloxy-1,1-diphenyl-4-phenylmethoxybutan-2-yl]-(2,2-dimethoxyethyl)amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is ATLVXTMGBYGJGE-ZQAZVOLISA-N. The full InChI is InChI=1S/C39H56N2O7Si/c1-29(40-36(43)47-37(2,3)4)35(42)41(27-34(44-8)45-9)33(25-26-46-28-30-19-13-10-14-20-30)39(48-49-38(5,6)7,31-21-15-11-16-22-31)32-23-17-12-18-24-32/h10-24,29,33-34H,25-28,49H2,1-9H3,(H,40,43)/t29-,33-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-tert-butylsilyloxy-1,1-diphenyl-4-phenylmethoxybutan-2-yl]-(2,2-dimethoxyethyl)amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(2S)-1-tert-butylsilyloxy-1,1-diphenyl-4-phenylmethoxybutan-2-yl]-(2,2-dimethoxyethyl)amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 692.97 g/mol, XLogP of 6.59, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(2S)-1-tert-butylsilyloxy-1,1-diphenyl-4-phenylmethoxybutan-2-yl]-(2,2-dimethoxyethyl)amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 154114528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).