(2S)-6-[hexadecanoyl(2-trimethylsilylethoxymethoxy)amino]-2-[[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoic acid

C38H65N3O8Si — CID 135516580

IUPAC(2S)-6-[hexadecanoyl(2-trimethylsilylethoxymethoxy)amino]-2-[[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)N(CCCC[C@H](NC(=O)[C@@H]1COC(c2ccccc2O)=N1)C(=O)O)OCOCC[Si](C)(C)C
InChIInChI=1S/C38H65N3O8Si/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-25-35(43)41(49-30-47-27-28-50(2,3)4)26-21-20-23-32(38(45)46)39-36(44)33-29-48-37(40-33)31-22-18-19-24-34(31)42/h18-19,22,24,32-33,42H,5-17,20-21,23,25-30H2,1-4H3,(H,39,44)(H,45,46)/t32-,33-/m0/s1
InChIKeyQCPCXOIFWJQSFD-LQJZCPKCSA-N
MW720.04 g/mol
LogP7.83
Rot. Bonds29

About (2S)-6-[hexadecanoyl(2-trimethylsilylethoxymethoxy)amino]-2-[[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoic acid

(2S)-6-[hexadecanoyl(2-trimethylsilylethoxymethoxy)amino]-2-[[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoic acid (PubChem CID 135516580) has the molecular formula C38H65N3O8Si and a molecular weight of 720.04 g/mol. Its IUPAC name is (2S)-6-[hexadecanoyl(2-trimethylsilylethoxymethoxy)amino]-2-[[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-[hexadecanoyl(2-trimethylsilylethoxymethoxy)amino]-2-[[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoic acid
PubChem CID135516580
Molecular FormulaC38H65N3O8Si
Molecular Weight720.04 g/mol
Exact Mass719.45
IUPAC Name(2S)-6-[hexadecanoyl(2-trimethylsilylethoxymethoxy)amino]-2-[[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)N(CCCC[C@H](NC(=O)[C@@H]1COC(c2ccccc2O)=N1)C(=O)O)OCOCC[Si](C)(C)C
InChIInChI=1S/C38H65N3O8Si/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-25-35(43)41(49-30-47-27-28-50(2,3)4)26-21-20-23-32(38(45)46)39-36(44)33-29-48-37(40-33)31-22-18-19-24-34(31)42/h18-19,22,24,32-33,42H,5-17,20-21,23,25-30H2,1-4H3,(H,39,44)(H,45,46)/t32-,33-/m0/s1
InChIKeyQCPCXOIFWJQSFD-LQJZCPKCSA-N
XLogP7.83
TPSA146.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds29
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.04
LogP ≤ 57.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

[(2S)-4-[[(3S)-1-[tert-butyl(diphenyl)silyl]oxy-2-oxoazepan-3-yl]amino]-4-oxobutan-2-yl] (2S)-6-[hexadecanoyl(2-trimethylsilylethoxymethoxy)amino]-2-[[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoate
CID 135519023
(2S)-6-[(7-methoxy-7-oxoheptanoyl)-phenylmethoxyamino]-2-[[(4S)-2-(2-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoic acid
CID 11331420
(2S)-6-formamido-2-[[(4S)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoic acid
CID 102485172
N'-hydroxy-N'-[5-[[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]pentyl]-N-[5-[hydroxy-[(Z)-tetradec-2-enoyl]amino]pentyl]butanediamide
CID 135611072
[(2S)-4-[[(3S)-1-hydroxy-2-oxoazepan-3-yl]amino]-4-oxobutan-2-yl] (2S)-6-[hydroxy-[(E)-octadec-2-enoyl]amino]-2-[[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoate
CID 136703988
(2S)-2-(2-trimethylsilylethoxycarbonylamino)octanoic acid
CID 162340818
N-[1-[[(4R)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methoxy]decan-3-yl]acetamide
CID 59968039
[(2R)-4-[[(3S)-1-hydroxy-2-oxoazepan-3-yl]amino]-4-oxobutan-2-yl] (2S)-6-[dodecanoyl(hydroxy)amino]-2-[[(4R)-2-(2-hydroxyphenyl)-4-methyl-5H-1,3-oxazole-4-carbonyl]amino]hexanoate
CID 162901365
2-(2-phenylanilino)decanoic acid
CID 172791149
3-[[2-[5-[formyl(hydroxy)amino]-2-[[3-hydroxy-2-[[2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]propanoyl]amino]pentanoyl]diazinane-3-carbonyl]amino]propanoic acid
CID 163109209
6-[benzyl-(4-phenylbenzoyl)amino]-2-(decanoylamino)hexanoic acid
CID 101014992
(4S)-N-octyl-2-[6-[(4S)-4-(octylcarbamoyl)-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-4,5-dihydro-1,3-oxazole-4-carboxamide
CID 122371930

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[hexadecanoyl(2-trimethylsilylethoxymethoxy)amino]-2-[[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-[hexadecanoyl(2-trimethylsilylethoxymethoxy)amino]-2-[[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoic acid (CID 135516580) is (2S)-6-[hexadecanoyl(2-trimethylsilylethoxymethoxy)amino]-2-[[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-[hexadecanoyl(2-trimethylsilylethoxymethoxy)amino]-2-[[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-[hexadecanoyl(2-trimethylsilylethoxymethoxy)amino]-2-[[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoic acid is CCCCCCCCCCCCCCCC(=O)N(CCCC[C@H](NC(=O)[C@@H]1COC(c2ccccc2O)=N1)C(=O)O)OCOCC[Si](C)(C)C.
What is the InChIKey of (2S)-6-[hexadecanoyl(2-trimethylsilylethoxymethoxy)amino]-2-[[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoic acid?
The InChIKey is QCPCXOIFWJQSFD-LQJZCPKCSA-N. The full InChI is InChI=1S/C38H65N3O8Si/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-25-35(43)41(49-30-47-27-28-50(2,3)4)26-21-20-23-32(38(45)46)39-36(44)33-29-48-37(40-33)31-22-18-19-24-34(31)42/h18-19,22,24,32-33,42H,5-17,20-21,23,25-30H2,1-4H3,(H,39,44)(H,45,46)/t32-,33-/m0/s1.
What are the key properties of (2S)-6-[hexadecanoyl(2-trimethylsilylethoxymethoxy)amino]-2-[[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoic acid?
(2S)-6-[hexadecanoyl(2-trimethylsilylethoxymethoxy)amino]-2-[[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoic acid has a molecular weight of 720.04 g/mol, XLogP of 7.83, 29 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[hexadecanoyl(2-trimethylsilylethoxymethoxy)amino]-2-[[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 135516580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).