methyl (2S)-6-[hexadecanoyl(2-trimethylsilylethoxymethoxy)amino]-2-(phenylmethoxycarbonylamino)hexanoate

C37H66N2O7Si — CID 11050692

IUPACmethyl (2S)-6-[hexadecanoyl(2-trimethylsilylethoxymethoxy)amino]-2-(phenylmethoxycarbonylamino)hexanoate
SMILESCCCCCCCCCCCCCCCC(=O)N(CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)OC)OCOCC[Si](C)(C)C
InChIInChI=1S/C37H66N2O7Si/c1-6-7-8-9-10-11-12-13-14-15-16-17-21-27-35(40)39(46-32-44-29-30-47(3,4)5)28-23-22-26-34(36(41)43-2)38-37(42)45-31-33-24-19-18-20-25-33/h18-20,24-25,34H,6-17,21-23,26-32H2,1-5H3,(H,38,42)/t34-/m0/s1
InChIKeyNISBBCYHZOMHDI-UMSFTDKQSA-N
MW679.03 g/mol
LogP9.18
Rot. Bonds29

About methyl (2S)-6-[hexadecanoyl(2-trimethylsilylethoxymethoxy)amino]-2-(phenylmethoxycarbonylamino)hexanoate

methyl (2S)-6-[hexadecanoyl(2-trimethylsilylethoxymethoxy)amino]-2-(phenylmethoxycarbonylamino)hexanoate (PubChem CID 11050692) has the molecular formula C37H66N2O7Si and a molecular weight of 679.03 g/mol. Its IUPAC name is methyl (2S)-6-[hexadecanoyl(2-trimethylsilylethoxymethoxy)amino]-2-(phenylmethoxycarbonylamino)hexanoate.

Molecular Properties

Compound Namemethyl (2S)-6-[hexadecanoyl(2-trimethylsilylethoxymethoxy)amino]-2-(phenylmethoxycarbonylamino)hexanoate
PubChem CID11050692
Molecular FormulaC37H66N2O7Si
Molecular Weight679.03 g/mol
Exact Mass678.46
IUPAC Namemethyl (2S)-6-[hexadecanoyl(2-trimethylsilylethoxymethoxy)amino]-2-(phenylmethoxycarbonylamino)hexanoate
SMILESCCCCCCCCCCCCCCCC(=O)N(CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)OC)OCOCC[Si](C)(C)C
InChIInChI=1S/C37H66N2O7Si/c1-6-7-8-9-10-11-12-13-14-15-16-17-21-27-35(40)39(46-32-44-29-30-47(3,4)5)28-23-22-26-34(36(41)43-2)38-37(42)45-31-33-24-19-18-20-25-33/h18-20,24-25,34H,6-17,21-23,26-32H2,1-5H3,(H,38,42)/t34-/m0/s1
InChIKeyNISBBCYHZOMHDI-UMSFTDKQSA-N
XLogP9.18
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds29
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.03
LogP ≤ 59.18
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Ethyl ((2-(((benzyloxy)carbonyl)amino)-3-phenylpropanoyl)amino)acetate
CID 381816
Ethyl ((benzyloxy)carbonyl)-L-phenylalanylglycinate
CID 12628842
Hexadecanoic acid (S)-2-benzyloxycarbonyl-2-(2-tetradecanoylamino-acetylamino)-ethyl ester
CID 10101246
tert-butyl-N-[(1R)-5-(benzyloxycarbonylamino)-1-[methoxy(methyl)carbamoyl]pentyl]carbamate
CID 44523443
2-{2-[2-(2-Benzyloxycarbonylamino-acetylamino)-acetylamino]-propionylamino}-3-methyl-pentanoic acid methyl ester
CID 3141770
methyl glycyl-N~6~-[(benzyloxy)carbonyl]lysinate
CID 6602836
(R)-2-(2-Benzyloxycarbonylamino-4-methyl-pentanoylamino)-4-methyl-pentanoic acid ethyl ester
CID 44350771
ethenyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[8-(phenylmethoxycarbonylamino)octanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoate
CID 45267266
ethenyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoate
CID 45268135
ethenyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[6-(phenylmethoxycarbonylamino)hexanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoate
CID 45269016
ethenyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[4-(phenylmethoxycarbonylamino)butanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoate
CID 45269864
ethenyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[5-(phenylmethoxycarbonylamino)pentanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoate
CID 45269865

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6-[hexadecanoyl(2-trimethylsilylethoxymethoxy)amino]-2-(phenylmethoxycarbonylamino)hexanoate?
The IUPAC name of methyl (2S)-6-[hexadecanoyl(2-trimethylsilylethoxymethoxy)amino]-2-(phenylmethoxycarbonylamino)hexanoate (CID 11050692) is methyl (2S)-6-[hexadecanoyl(2-trimethylsilylethoxymethoxy)amino]-2-(phenylmethoxycarbonylamino)hexanoate.
What is the SMILES notation for methyl (2S)-6-[hexadecanoyl(2-trimethylsilylethoxymethoxy)amino]-2-(phenylmethoxycarbonylamino)hexanoate?
The canonical SMILES for methyl (2S)-6-[hexadecanoyl(2-trimethylsilylethoxymethoxy)amino]-2-(phenylmethoxycarbonylamino)hexanoate is CCCCCCCCCCCCCCCC(=O)N(CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)OC)OCOCC[Si](C)(C)C.
What is the InChIKey of methyl (2S)-6-[hexadecanoyl(2-trimethylsilylethoxymethoxy)amino]-2-(phenylmethoxycarbonylamino)hexanoate?
The InChIKey is NISBBCYHZOMHDI-UMSFTDKQSA-N. The full InChI is InChI=1S/C37H66N2O7Si/c1-6-7-8-9-10-11-12-13-14-15-16-17-21-27-35(40)39(46-32-44-29-30-47(3,4)5)28-23-22-26-34(36(41)43-2)38-37(42)45-31-33-24-19-18-20-25-33/h18-20,24-25,34H,6-17,21-23,26-32H2,1-5H3,(H,38,42)/t34-/m0/s1.
What are the key properties of methyl (2S)-6-[hexadecanoyl(2-trimethylsilylethoxymethoxy)amino]-2-(phenylmethoxycarbonylamino)hexanoate?
methyl (2S)-6-[hexadecanoyl(2-trimethylsilylethoxymethoxy)amino]-2-(phenylmethoxycarbonylamino)hexanoate has a molecular weight of 679.03 g/mol, XLogP of 9.18, 29 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-6-[hexadecanoyl(2-trimethylsilylethoxymethoxy)amino]-2-(phenylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 11050692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).