tert-butyl N-[(2S)-13-[tert-butyl(diphenyl)silyl]oxy-5-oxo-1-phenylmethoxytridec-9-yn-2-yl]carbamate

C41H55NO5Si — CID 177422485

IUPACtert-butyl N-[(2S)-13-[tert-butyl(diphenyl)silyl]oxy-5-oxo-1-phenylmethoxytridec-9-yn-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(=O)CCCC#CCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)COCc1ccccc1
InChIInChI=1S/C41H55NO5Si/c1-40(2,3)47-39(44)42-35(33-45-32-34-22-14-11-15-23-34)29-30-36(43)24-16-9-7-8-10-21-31-46-48(41(4,5)6,37-25-17-12-18-26-37)38-27-19-13-20-28-38/h11-15,17-20,22-23,25-28,35H,9-10,16,21,24,29-33H2,1-6H3,(H,42,44)/t35-/m0/s1
InChIKeyCKWGBFFRZNWNIS-DHUJRADRSA-N
MW669.98 g/mol
LogP7.98
Rot. Bonds17

About tert-butyl N-[(2S)-13-[tert-butyl(diphenyl)silyl]oxy-5-oxo-1-phenylmethoxytridec-9-yn-2-yl]carbamate

tert-butyl N-[(2S)-13-[tert-butyl(diphenyl)silyl]oxy-5-oxo-1-phenylmethoxytridec-9-yn-2-yl]carbamate (PubChem CID 177422485) has the molecular formula C41H55NO5Si and a molecular weight of 669.98 g/mol. Its IUPAC name is tert-butyl N-[(2S)-13-[tert-butyl(diphenyl)silyl]oxy-5-oxo-1-phenylmethoxytridec-9-yn-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-13-[tert-butyl(diphenyl)silyl]oxy-5-oxo-1-phenylmethoxytridec-9-yn-2-yl]carbamate
PubChem CID177422485
Molecular FormulaC41H55NO5Si
Molecular Weight669.98 g/mol
Exact Mass669.38
IUPAC Nametert-butyl N-[(2S)-13-[tert-butyl(diphenyl)silyl]oxy-5-oxo-1-phenylmethoxytridec-9-yn-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(=O)CCCC#CCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)COCc1ccccc1
InChIInChI=1S/C41H55NO5Si/c1-40(2,3)47-39(44)42-35(33-45-32-34-22-14-11-15-23-34)29-30-36(43)24-16-9-7-8-10-21-31-46-48(41(4,5)6,37-25-17-12-18-26-37)38-27-19-13-20-28-38/h11-15,17-20,22-23,25-28,35H,9-10,16,21,24,29-33H2,1-6H3,(H,42,44)/t35-/m0/s1
InChIKeyCKWGBFFRZNWNIS-DHUJRADRSA-N
XLogP7.98
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.98
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S)-13-[tert-butyl(diphenyl)silyl]oxy-5-oxo-1-phenylmethoxytridec-9-yn-2-yl]carbamate with MolForge

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Related Compounds

(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypentanoic acid
CID 102427058
tert-butyl N-[(2R)-1-phenylmethoxyhexan-2-yl]carbamate
CID 130835886
9-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid
CID 138985529
tert-butyl N-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-1-fluorobutan-2-yl]carbamate
CID 172759932
tert-butyl N-(1-phenyl-3-phenylmethoxypropan-2-yl)carbamate
CID 23245831
tert-butyl N-[(2S)-15-[tert-butyl(diphenyl)silyl]oxy-3-hydroxypentadecan-2-yl]carbamate
CID 162511256
tert-butyl N-[1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropyl]amino]-3-phenylmethoxypropan-2-yl]carbamate
CID 66639988
[10-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]dec-6-yn-5-yl] benzoate
CID 46848457
(2S,3S)-5-[tert-butyl(diphenyl)silyl]oxy-1-phenylmethoxypentane-2,3-diol
CID 11784542
tert-butyl N-[4-(4-methylphenyl)-1-phenylmethoxybutan-2-yl]carbamate
CID 122389860
2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexoxy]acetate
CID 86647244
tert-butyl N-[6-[tert-butyl(diphenyl)silyl]oxyhexan-2-ylamino]carbamate
CID 59734160

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-13-[tert-butyl(diphenyl)silyl]oxy-5-oxo-1-phenylmethoxytridec-9-yn-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-13-[tert-butyl(diphenyl)silyl]oxy-5-oxo-1-phenylmethoxytridec-9-yn-2-yl]carbamate (CID 177422485) is tert-butyl N-[(2S)-13-[tert-butyl(diphenyl)silyl]oxy-5-oxo-1-phenylmethoxytridec-9-yn-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-13-[tert-butyl(diphenyl)silyl]oxy-5-oxo-1-phenylmethoxytridec-9-yn-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-13-[tert-butyl(diphenyl)silyl]oxy-5-oxo-1-phenylmethoxytridec-9-yn-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CCC(=O)CCCC#CCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)COCc1ccccc1.
What is the InChIKey of tert-butyl N-[(2S)-13-[tert-butyl(diphenyl)silyl]oxy-5-oxo-1-phenylmethoxytridec-9-yn-2-yl]carbamate?
The InChIKey is CKWGBFFRZNWNIS-DHUJRADRSA-N. The full InChI is InChI=1S/C41H55NO5Si/c1-40(2,3)47-39(44)42-35(33-45-32-34-22-14-11-15-23-34)29-30-36(43)24-16-9-7-8-10-21-31-46-48(41(4,5)6,37-25-17-12-18-26-37)38-27-19-13-20-28-38/h11-15,17-20,22-23,25-28,35H,9-10,16,21,24,29-33H2,1-6H3,(H,42,44)/t35-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-13-[tert-butyl(diphenyl)silyl]oxy-5-oxo-1-phenylmethoxytridec-9-yn-2-yl]carbamate?
tert-butyl N-[(2S)-13-[tert-butyl(diphenyl)silyl]oxy-5-oxo-1-phenylmethoxytridec-9-yn-2-yl]carbamate has a molecular weight of 669.98 g/mol, XLogP of 7.98, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-13-[tert-butyl(diphenyl)silyl]oxy-5-oxo-1-phenylmethoxytridec-9-yn-2-yl]carbamate is sourced from PubChem (CID 177422485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).