tert-butyl N-[(4S,5S,7S)-2-(butylcarbamoyl)-4-hydroxy-7-methyl-9-tri(propan-2-yl)silyloxynon-1-en-5-yl]carbamate

C29H58N2O5Si — CID 86752102

IUPACtert-butyl N-[(4S,5S,7S)-2-(butylcarbamoyl)-4-hydroxy-7-methyl-9-tri(propan-2-yl)silyloxynon-1-en-5-yl]carbamate
SMILESC=C(C[C@H](O)[C@H](C[C@H](C)CCO[Si](C(C)C)(C(C)C)C(C)C)NC(=O)OC(C)(C)C)C(=O)NCCCC
InChIInChI=1S/C29H58N2O5Si/c1-13-14-16-30-27(33)24(9)19-26(32)25(31-28(34)36-29(10,11)12)18-23(8)15-17-35-37(20(2)3,21(4)5)22(6)7/h20-23,25-26,32H,9,13-19H2,1-8,10-12H3,(H,30,33)(H,31,34)/t23-,25+,26+/m1/s1
InChIKeyZOJAVFQUYLPCSJ-AFESJLNVSA-N
MW542.88 g/mol
LogP6.71
Rot. Bonds17

About tert-butyl N-[(4S,5S,7S)-2-(butylcarbamoyl)-4-hydroxy-7-methyl-9-tri(propan-2-yl)silyloxynon-1-en-5-yl]carbamate

tert-butyl N-[(4S,5S,7S)-2-(butylcarbamoyl)-4-hydroxy-7-methyl-9-tri(propan-2-yl)silyloxynon-1-en-5-yl]carbamate (PubChem CID 86752102) has the molecular formula C29H58N2O5Si and a molecular weight of 542.88 g/mol. Its IUPAC name is tert-butyl N-[(4S,5S,7S)-2-(butylcarbamoyl)-4-hydroxy-7-methyl-9-tri(propan-2-yl)silyloxynon-1-en-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4S,5S,7S)-2-(butylcarbamoyl)-4-hydroxy-7-methyl-9-tri(propan-2-yl)silyloxynon-1-en-5-yl]carbamate
PubChem CID86752102
Molecular FormulaC29H58N2O5Si
Molecular Weight542.88 g/mol
Exact Mass542.41
IUPAC Nametert-butyl N-[(4S,5S,7S)-2-(butylcarbamoyl)-4-hydroxy-7-methyl-9-tri(propan-2-yl)silyloxynon-1-en-5-yl]carbamate
SMILESC=C(C[C@H](O)[C@H](C[C@H](C)CCO[Si](C(C)C)(C(C)C)C(C)C)NC(=O)OC(C)(C)C)C(=O)NCCCC
InChIInChI=1S/C29H58N2O5Si/c1-13-14-16-30-27(33)24(9)19-26(32)25(31-28(34)36-29(10,11)12)18-23(8)15-17-35-37(20(2)3,21(4)5)22(6)7/h20-23,25-26,32H,9,13-19H2,1-8,10-12H3,(H,30,33)(H,31,34)/t23-,25+,26+/m1/s1
InChIKeyZOJAVFQUYLPCSJ-AFESJLNVSA-N
XLogP6.71
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.88
LogP ≤ 56.71
H-Bond Donors ≤ 53
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl N-[1-(butylamino)-1-oxopropan-2-yl]carbamate
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tert-butyl N-[(2S,3S)-2-hydroxyheptan-3-yl]carbamate
CID 23243729
(3R,4R)-3-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
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tert-butyl N-[(4S,5S)-8,8,8-trichloro-5-hydroxy-2-methyloctan-4-yl]carbamate
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tert-butyl N-butylcarbamate;methane
CID 153346289
ethyl (3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]heptanoate
CID 11462976
tert-butyl N-[1-(butylamino)-3-methyl-1-oxopentan-2-yl]carbamate
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(3S,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 125180154
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-prop-2-enoxyhexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-prop-2-enoxypropan-2-yl]carbamate
CID 11846136
tert-butyl N-[(2R,4S,5S,7S)-1-(butylamino)-7-[(4-tert-butyl-2-hydroxyphenyl)methyl]-4-hydroxy-2,8-dimethyl-1-oxononan-5-yl]carbamate
CID 142658400

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S,5S,7S)-2-(butylcarbamoyl)-4-hydroxy-7-methyl-9-tri(propan-2-yl)silyloxynon-1-en-5-yl]carbamate?
The IUPAC name of tert-butyl N-[(4S,5S,7S)-2-(butylcarbamoyl)-4-hydroxy-7-methyl-9-tri(propan-2-yl)silyloxynon-1-en-5-yl]carbamate (CID 86752102) is tert-butyl N-[(4S,5S,7S)-2-(butylcarbamoyl)-4-hydroxy-7-methyl-9-tri(propan-2-yl)silyloxynon-1-en-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4S,5S,7S)-2-(butylcarbamoyl)-4-hydroxy-7-methyl-9-tri(propan-2-yl)silyloxynon-1-en-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4S,5S,7S)-2-(butylcarbamoyl)-4-hydroxy-7-methyl-9-tri(propan-2-yl)silyloxynon-1-en-5-yl]carbamate is C=C(C[C@H](O)[C@H](C[C@H](C)CCO[Si](C(C)C)(C(C)C)C(C)C)NC(=O)OC(C)(C)C)C(=O)NCCCC.
What is the InChIKey of tert-butyl N-[(4S,5S,7S)-2-(butylcarbamoyl)-4-hydroxy-7-methyl-9-tri(propan-2-yl)silyloxynon-1-en-5-yl]carbamate?
The InChIKey is ZOJAVFQUYLPCSJ-AFESJLNVSA-N. The full InChI is InChI=1S/C29H58N2O5Si/c1-13-14-16-30-27(33)24(9)19-26(32)25(31-28(34)36-29(10,11)12)18-23(8)15-17-35-37(20(2)3,21(4)5)22(6)7/h20-23,25-26,32H,9,13-19H2,1-8,10-12H3,(H,30,33)(H,31,34)/t23-,25+,26+/m1/s1.
What are the key properties of tert-butyl N-[(4S,5S,7S)-2-(butylcarbamoyl)-4-hydroxy-7-methyl-9-tri(propan-2-yl)silyloxynon-1-en-5-yl]carbamate?
tert-butyl N-[(4S,5S,7S)-2-(butylcarbamoyl)-4-hydroxy-7-methyl-9-tri(propan-2-yl)silyloxynon-1-en-5-yl]carbamate has a molecular weight of 542.88 g/mol, XLogP of 6.71, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4S,5S,7S)-2-(butylcarbamoyl)-4-hydroxy-7-methyl-9-tri(propan-2-yl)silyloxynon-1-en-5-yl]carbamate is sourced from PubChem (CID 86752102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).