[(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

C64H99N5O11Si2 — CID 135519023

IUPAC[(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
SMILESCCCCCCCCCCCCCCCC(=O)N(CCCC[C@H](NC(=O)[C@@H]1COC(c2ccccc2O)=N1)C(=O)O[C@@H](C)CC(=O)N[C@H]1CCCCN(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1=O)OCOCC[Si](C)(C)C
InChIInChI=1S/C64H99N5O11Si2/c1-9-10-11-12-13-14-15-16-17-18-19-20-27-42-59(72)68(78-49-76-45-46-81(6,7)8)43-32-31-40-55(66-60(73)56-48-77-61(67-56)53-38-28-29-41-57(53)70)63(75)79-50(2)47-58(71)65-54-39-30-33-44-69(62(54)74)80-82(64(3,4)5,51-34-23-21-24-35-51)52-36-25-22-26-37-52/h21-26,28-29,34-38,41,50,54-56,70H,9-20,27,30-33,39-40,42-49H2,1-8H3,(H,65,71)(H,66,73)/t50-,54-,55-,56-/m0/s1
InChIKeyAVMCTNDOGLSAFO-OUSBKVDMSA-N
MW1170.69 g/mol
LogP11.06
Rot. Bonds37

About [(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

[(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 (PubChem CID 135519023) has the molecular formula C64H99N5O11Si2 and a molecular weight of 1170.69 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID135519023
Molecular FormulaC64H99N5O11Si2
Molecular Weight1170.69 g/mol
Exact Mass1169.69
IUPAC Name[(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
SMILESCCCCCCCCCCCCCCCC(=O)N(CCCC[C@H](NC(=O)[C@@H]1COC(c2ccccc2O)=N1)C(=O)O[C@@H](C)CC(=O)N[C@H]1CCCCN(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1=O)OCOCC[Si](C)(C)C
InChIInChI=1S/C64H99N5O11Si2/c1-9-10-11-12-13-14-15-16-17-18-19-20-27-42-59(72)68(78-49-76-45-46-81(6,7)8)43-32-31-40-55(66-60(73)56-48-77-61(67-56)53-38-28-29-41-57(53)70)63(75)79-50(2)47-58(71)65-54-39-30-33-44-69(62(54)74)80-82(64(3,4)5,51-34-23-21-24-35-51)52-36-25-22-26-37-52/h21-26,28-29,34-38,41,50,54-56,70H,9-20,27,30-33,39-40,42-49H2,1-8H3,(H,65,71)(H,66,73)/t50-,54-,55-,56-/m0/s1
InChIKeyAVMCTNDOGLSAFO-OUSBKVDMSA-N
XLogP11.06
TPSA194.63 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds37
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001170.69
LogP ≤ 511.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCCCCCCCCCCCC(=O)N(CCCC[C@H](NC(=O)[C@@H]1COC(c2ccccc2O)=N1)C(=O)O[C@@H](C)CC(=O)N[C@H]1CCCCN(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1=O)OCOCC[Si](C)(C)C.
What is the InChIKey of [(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?
The InChIKey is AVMCTNDOGLSAFO-OUSBKVDMSA-N. The full InChI is InChI=1S/C64H99N5O11Si2/c1-9-10-11-12-13-14-15-16-17-18-19-20-27-42-59(72)68(78-49-76-45-46-81(6,7)8)43-32-31-40-55(66-60(73)56-48-77-61(67-56)53-38-28-29-41-57(53)70)63(75)79-50(2)47-58(71)65-54-39-30-33-44-69(62(54)74)80-82(64(3,4)5,51-34-23-21-24-35-51)52-36-25-22-26-37-52/h21-26,28-29,34-38,41,50,54-56,70H,9-20,27,30-33,39-40,42-49H2,1-8H3,(H,65,71)(H,66,73)/t50-,54-,55-,56-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1170.69 g/mol, XLogP of 11.06, 37 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 135519023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).