tert-butyl N-[(2S)-1-[[(4S)-4-[tert-butyl(diphenyl)silyl]oxyocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C35H52N2O4Si — CID 91012273

IUPACtert-butyl N-[(2S)-1-[[(4S)-4-[tert-butyl(diphenyl)silyl]oxyocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCC=CC[C@@H](CC=CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C35H52N2O4Si/c1-11-12-20-27(21-19-26-36-31(38)30(33(2,3)4)37-32(39)40-34(5,6)7)41-42(35(8,9)10,28-22-15-13-16-23-28)29-24-17-14-18-25-29/h11-19,22-27,30H,20-21H2,1-10H3,(H,36,38)(H,37,39)/t27-,30+/m0/s1
InChIKeyHELVXNZLPXADBC-BHBYDHKZSA-N
MW592.90 g/mol
LogP6.86
Rot. Bonds11

About tert-butyl N-[(2S)-1-[[(4S)-4-[tert-butyl(diphenyl)silyl]oxyocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(4S)-4-[tert-butyl(diphenyl)silyl]oxyocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 91012273) has the molecular formula C35H52N2O4Si and a molecular weight of 592.90 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(4S)-4-[tert-butyl(diphenyl)silyl]oxyocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(4S)-4-[tert-butyl(diphenyl)silyl]oxyocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID91012273
Molecular FormulaC35H52N2O4Si
Molecular Weight592.90 g/mol
Exact Mass592.37
IUPAC Nametert-butyl N-[(2S)-1-[[(4S)-4-[tert-butyl(diphenyl)silyl]oxyocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCC=CC[C@@H](CC=CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C35H52N2O4Si/c1-11-12-20-27(21-19-26-36-31(38)30(33(2,3)4)37-32(39)40-34(5,6)7)41-42(35(8,9)10,28-22-15-13-16-23-28)29-24-17-14-18-25-29/h11-19,22-27,30H,20-21H2,1-10H3,(H,36,38)(H,37,39)/t27-,30+/m0/s1
InChIKeyHELVXNZLPXADBC-BHBYDHKZSA-N
XLogP6.86
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.90
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[(2Z,7Z)-nona-2,7-dien-5-yl]oxy-diphenylsilane
CID 58139640
tert-butyl-[(3S)-1-[tert-butyl(dimethyl)silyl]oxyhept-5-en-3-yl]oxy-diphenylsilane
CID 91526312
tert-butyl N-[1-[tert-butyl(diphenyl)silyl]oxy-3-oxopropan-2-yl]carbamate
CID 23240415
(10S)-N-[(2S)-1-[[(4R)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-10-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-8-methylundeca-6,8-dien-4-ynamide
CID 123840587
tert-butyl N-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-1-fluorobutan-2-yl]carbamate
CID 172759932
tert-butyl N-[(Z)-4-[tert-butyl(diphenyl)silyl]oxy-7-hydroxyhept-5-enyl]carbamate
CID 101358762
tert-butyl N-[(3R,4S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxyocta-1,7-dien-4-yl]carbamate
CID 102450325
tert-butyl N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]carbamate
CID 59875757
(3S)-3-[tert-butyl(diphenyl)silyl]oxy-6-iodohexanoic acid
CID 134940913
tert-butyl N-[(2S,3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-1-tri(propan-2-yl)silyloxyoctadecan-2-yl]carbamate
CID 102371631
ethyl 3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 175198201
(2Z,4Z,6E)-N-[(2S)-1-[[(1Z,4S,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-phenylocta-2,4,6-trienamide
CID 140556307

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(4S)-4-[tert-butyl(diphenyl)silyl]oxyocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(4S)-4-[tert-butyl(diphenyl)silyl]oxyocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 91012273) is tert-butyl N-[(2S)-1-[[(4S)-4-[tert-butyl(diphenyl)silyl]oxyocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(4S)-4-[tert-butyl(diphenyl)silyl]oxyocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(4S)-4-[tert-butyl(diphenyl)silyl]oxyocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CC=CC[C@@H](CC=CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(4S)-4-[tert-butyl(diphenyl)silyl]oxyocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is HELVXNZLPXADBC-BHBYDHKZSA-N. The full InChI is InChI=1S/C35H52N2O4Si/c1-11-12-20-27(21-19-26-36-31(38)30(33(2,3)4)37-32(39)40-34(5,6)7)41-42(35(8,9)10,28-22-15-13-16-23-28)29-24-17-14-18-25-29/h11-19,22-27,30H,20-21H2,1-10H3,(H,36,38)(H,37,39)/t27-,30+/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(4S)-4-[tert-butyl(diphenyl)silyl]oxyocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(4S)-4-[tert-butyl(diphenyl)silyl]oxyocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 592.90 g/mol, XLogP of 6.86, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(4S)-4-[tert-butyl(diphenyl)silyl]oxyocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 91012273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).