[(2R,3S)-3-ethynyl-2-(methoxymethoxy)-6-triethylsilyl-3-triethylsilyloxyhex-5-ynyl] (3R)-3-[5-[[(5R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-2,2-dimethyl-1,3-dioxaspiro[4.4]non-8-en-7-yl]oxy]-6-chloro-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C50H82ClIN2O11Si3 — CID 11332259

IUPAC[(2R,3S)-3-ethynyl-2-(methoxymethoxy)-6-triethylsilyl-3-triethylsilyloxyhex-5-ynyl] (3R)-3-[5-[[(5R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-2,2-dimethyl-1,3-dioxaspiro[4.4]non-8-en-7-yl]oxy]-6-chloro-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC#C[C@](CC#C[Si](CC)(CC)CC)(O[Si](CC)(CC)CC)[C@@H](COC(=O)C[C@@H](NC(=O)OC(C)(C)C)c1ccc(O[C@H]2C=C(I)[C@@]3(COC(C)(C)O3)[C@@H]2O[Si](C)(C)C(C)(C)C)c(Cl)n1)OCOC
InChIInChI=1S/C50H82ClIN2O11Si3/c1-19-49(65-68(23-5,24-6)25-7,29-26-30-67(20-2,21-3)22-4)41(59-35-57-16)33-58-42(55)31-37(54-45(56)62-46(8,9)10)36-27-28-38(44(51)53-36)61-39-32-40(52)50(34-60-48(14,15)64-50)43(39)63-66(17,18)47(11,12)13/h1,27-28,32,37,39,41,43H,20-25,29,31,33-35H2,2-18H3,(H,54,56)/t37-,39+,41-,43-,49-,50+/m1/s1
InChIKeyKOMPUGSGMPYRKP-ABFZKHFLSA-N
MW1133.82 g/mol
LogP12.05
Rot. Bonds23

About [(2R,3S)-3-ethynyl-2-(methoxymethoxy)-6-triethylsilyl-3-triethylsilyloxyhex-5-ynyl] (3R)-3-[5-[[(5R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-2,2-dimethyl-1,3-dioxaspiro[4.4]non-8-en-7-yl]oxy]-6-chloro-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

[(2R,3S)-3-ethynyl-2-(methoxymethoxy)-6-triethylsilyl-3-triethylsilyloxyhex-5-ynyl] (3R)-3-[5-[[(5R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-2,2-dimethyl-1,3-dioxaspiro[4.4]non-8-en-7-yl]oxy]-6-chloro-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 11332259) has the molecular formula C50H82ClIN2O11Si3 and a molecular weight of 1133.82 g/mol. Its IUPAC name is [(2R,3S)-3-ethynyl-2-(methoxymethoxy)-6-triethylsilyl-3-triethylsilyloxyhex-5-ynyl] (3R)-3-[5-[[(5R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-2,2-dimethyl-1,3-dioxaspiro[4.4]non-8-en-7-yl]oxy]-6-chloro-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name[(2R,3S)-3-ethynyl-2-(methoxymethoxy)-6-triethylsilyl-3-triethylsilyloxyhex-5-ynyl] (3R)-3-[5-[[(5R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-2,2-dimethyl-1,3-dioxaspiro[4.4]non-8-en-7-yl]oxy]-6-chloro-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID11332259
Molecular FormulaC50H82ClIN2O11Si3
Molecular Weight1133.82 g/mol
Exact Mass1132.40
IUPAC Name[(2R,3S)-3-ethynyl-2-(methoxymethoxy)-6-triethylsilyl-3-triethylsilyloxyhex-5-ynyl] (3R)-3-[5-[[(5R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-2,2-dimethyl-1,3-dioxaspiro[4.4]non-8-en-7-yl]oxy]-6-chloro-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC#C[C@](CC#C[Si](CC)(CC)CC)(O[Si](CC)(CC)CC)[C@@H](COC(=O)C[C@@H](NC(=O)OC(C)(C)C)c1ccc(O[C@H]2C=C(I)[C@@]3(COC(C)(C)O3)[C@@H]2O[Si](C)(C)C(C)(C)C)c(Cl)n1)OCOC
InChIInChI=1S/C50H82ClIN2O11Si3/c1-19-49(65-68(23-5,24-6)25-7,29-26-30-67(20-2,21-3)22-4)41(59-35-57-16)33-58-42(55)31-37(54-45(56)62-46(8,9)10)36-27-28-38(44(51)53-36)61-39-32-40(52)50(34-60-48(14,15)64-50)43(39)63-66(17,18)47(11,12)13/h1,27-28,32,37,39,41,43H,20-25,29,31,33-35H2,2-18H3,(H,54,56)/t37-,39+,41-,43-,49-,50+/m1/s1
InChIKeyKOMPUGSGMPYRKP-ABFZKHFLSA-N
XLogP12.05
TPSA142.13 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001133.82
LogP ≤ 512.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(2R,3S)-3-ethynyl-2-(methoxymethoxy)-6-triethylsilyl-3-triethylsilyloxyhex-5-ynyl] (3R)-3-[5-[[(5R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-2,2-dimethyl-1,3-dioxaspiro[4.4]non-8-en-7-yl]oxy]-6-chloro-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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Related Compounds

methyl (3R)-3-[5-[(1S,4R,5R)-3-[(3R)-3-[(1R)-2-acetyloxy-1-(2-ethoxyethoxy)ethyl]hexa-1,5-diynyl]-4-(acetyloxymethyl)-5-hydroxy-4-[(4-methoxyphenyl)methoxy]cyclopent-2-en-1-yl]oxy-6-chloro-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 100916257
methyl (3S)-3-[4-[(1R)-1-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-3-formyl-4-[(4-methoxyphenyl)methoxy]-3-triethylsilyloxypent-1-ynyl]-1-trimethylsilyloxycyclopent-2-en-1-yl]prop-2-ynoxy]-3-chloro-5-(methoxymethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102074143
[(3S)-3-[4-[(1R)-1-[(1R,4S)-2-[(3S,4S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(4-methoxyphenyl)methoxy]pent-1-ynyl]-4-(methoxymethoxy)-1-triethylsilyloxycyclopent-2-en-1-yl]-3-trimethylsilylprop-2-ynoxy]-3-chloro-5-(methoxymethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 2,2-dimethylpropanoate
CID 11491879
methyl (3R)-3-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 91018494
[(2S,3R)-3-formyl-5-[(3S,5R)-3-(methoxymethoxy)-5-[(1R)-1-phenoxyprop-2-ynyl]-5-triethylsilyloxycyclopenten-1-yl]-2-[(4-methoxyphenyl)methoxy]-3-triethylsilyloxypent-4-ynyl] 2,2-dimethylpropanoate
CID 11354885
ethyl (3S)-3-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 86587223
tert-butyl (3'aR,4S,7'S)-7'-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-2'-oxospiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole]-3'-carboxylate
CID 58766059
tert-butyl N-[(1R)-1-(3-but-3-ynylimidazol-4-yl)propyl]carbamate
CID 114986305
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate
CID 87297630
tert-butyl N-[3-amino-1-(5-chlorofuran-2-yl)propyl]carbamate
CID 83694071
[3-(3,5-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl 2,2-dimethylpropanoate
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CID 67048287

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-ethynyl-2-(methoxymethoxy)-6-triethylsilyl-3-triethylsilyloxyhex-5-ynyl] (3R)-3-[5-[[(5R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-2,2-dimethyl-1,3-dioxaspiro[4.4]non-8-en-7-yl]oxy]-6-chloro-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of [(2R,3S)-3-ethynyl-2-(methoxymethoxy)-6-triethylsilyl-3-triethylsilyloxyhex-5-ynyl] (3R)-3-[5-[[(5R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-2,2-dimethyl-1,3-dioxaspiro[4.4]non-8-en-7-yl]oxy]-6-chloro-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 11332259) is [(2R,3S)-3-ethynyl-2-(methoxymethoxy)-6-triethylsilyl-3-triethylsilyloxyhex-5-ynyl] (3R)-3-[5-[[(5R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-2,2-dimethyl-1,3-dioxaspiro[4.4]non-8-en-7-yl]oxy]-6-chloro-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for [(2R,3S)-3-ethynyl-2-(methoxymethoxy)-6-triethylsilyl-3-triethylsilyloxyhex-5-ynyl] (3R)-3-[5-[[(5R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-2,2-dimethyl-1,3-dioxaspiro[4.4]non-8-en-7-yl]oxy]-6-chloro-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for [(2R,3S)-3-ethynyl-2-(methoxymethoxy)-6-triethylsilyl-3-triethylsilyloxyhex-5-ynyl] (3R)-3-[5-[[(5R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-2,2-dimethyl-1,3-dioxaspiro[4.4]non-8-en-7-yl]oxy]-6-chloro-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is C#C[C@](CC#C[Si](CC)(CC)CC)(O[Si](CC)(CC)CC)[C@@H](COC(=O)C[C@@H](NC(=O)OC(C)(C)C)c1ccc(O[C@H]2C=C(I)[C@@]3(COC(C)(C)O3)[C@@H]2O[Si](C)(C)C(C)(C)C)c(Cl)n1)OCOC.
What is the InChIKey of [(2R,3S)-3-ethynyl-2-(methoxymethoxy)-6-triethylsilyl-3-triethylsilyloxyhex-5-ynyl] (3R)-3-[5-[[(5R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-2,2-dimethyl-1,3-dioxaspiro[4.4]non-8-en-7-yl]oxy]-6-chloro-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is KOMPUGSGMPYRKP-ABFZKHFLSA-N. The full InChI is InChI=1S/C50H82ClIN2O11Si3/c1-19-49(65-68(23-5,24-6)25-7,29-26-30-67(20-2,21-3)22-4)41(59-35-57-16)33-58-42(55)31-37(54-45(56)62-46(8,9)10)36-27-28-38(44(51)53-36)61-39-32-40(52)50(34-60-48(14,15)64-50)43(39)63-66(17,18)47(11,12)13/h1,27-28,32,37,39,41,43H,20-25,29,31,33-35H2,2-18H3,(H,54,56)/t37-,39+,41-,43-,49-,50+/m1/s1.
What are the key properties of [(2R,3S)-3-ethynyl-2-(methoxymethoxy)-6-triethylsilyl-3-triethylsilyloxyhex-5-ynyl] (3R)-3-[5-[[(5R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-2,2-dimethyl-1,3-dioxaspiro[4.4]non-8-en-7-yl]oxy]-6-chloro-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
[(2R,3S)-3-ethynyl-2-(methoxymethoxy)-6-triethylsilyl-3-triethylsilyloxyhex-5-ynyl] (3R)-3-[5-[[(5R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-2,2-dimethyl-1,3-dioxaspiro[4.4]non-8-en-7-yl]oxy]-6-chloro-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 1133.82 g/mol, XLogP of 12.05, 23 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-ethynyl-2-(methoxymethoxy)-6-triethylsilyl-3-triethylsilyloxyhex-5-ynyl] (3R)-3-[5-[[(5R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-2,2-dimethyl-1,3-dioxaspiro[4.4]non-8-en-7-yl]oxy]-6-chloro-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 11332259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).