[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-(2-amino-2-oxoethyl)-4-[tert-butyl(dimethyl)silyl]oxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] N-methyl-N-(2-methylsulfanylethyl)carbamate

C37H63N3O8SSi — CID 86718406

IUPAC[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-(2-amino-2-oxoethyl)-4-[tert-butyl(dimethyl)silyl]oxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] N-methyl-N-(2-methylsulfanylethyl)carbamate
SMILESCSCCN(C)C(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@H]2O[C@H](CC(N)=O)C[C@@]3(CO3)[C@@H]2O[Si](C)(C)C(C)(C)C)O[C@@H]1C
InChIInChI=1S/C37H63N3O8SSi/c1-24(13-16-31-34(48-50(10,11)36(5,6)7)37(23-44-37)22-28(47-31)21-32(38)41)12-15-30-25(2)20-29(27(4)46-30)39-33(42)17-14-26(3)45-35(43)40(8)18-19-49-9/h12-14,16-17,25-31,34H,15,18-23H2,1-11H3,(H2,38,41)(H,39,42)/b16-13+,17-14-,24-12+/t25-,26-,27+,28+,29+,30-,31+,34+,37+/m0/s1
InChIKeyYZPZJNYQIVIPDW-CITMRLGHSA-N
MW738.08 g/mol
LogP5.75
Rot. Bonds15

About [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-(2-amino-2-oxoethyl)-4-[tert-butyl(dimethyl)silyl]oxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] N-methyl-N-(2-methylsulfanylethyl)carbamate

[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-(2-amino-2-oxoethyl)-4-[tert-butyl(dimethyl)silyl]oxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] N-methyl-N-(2-methylsulfanylethyl)carbamate (PubChem CID 86718406) has the molecular formula C37H63N3O8SSi and a molecular weight of 738.08 g/mol. Its IUPAC name is [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-(2-amino-2-oxoethyl)-4-[tert-butyl(dimethyl)silyl]oxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] N-methyl-N-(2-methylsulfanylethyl)carbamate.

Molecular Properties

Compound Name[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-(2-amino-2-oxoethyl)-4-[tert-butyl(dimethyl)silyl]oxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] N-methyl-N-(2-methylsulfanylethyl)carbamate
PubChem CID86718406
Molecular FormulaC37H63N3O8SSi
Molecular Weight738.08 g/mol
Exact Mass737.41
IUPAC Name[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-(2-amino-2-oxoethyl)-4-[tert-butyl(dimethyl)silyl]oxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] N-methyl-N-(2-methylsulfanylethyl)carbamate
SMILESCSCCN(C)C(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@H]2O[C@H](CC(N)=O)C[C@@]3(CO3)[C@@H]2O[Si](C)(C)C(C)(C)C)O[C@@H]1C
InChIInChI=1S/C37H63N3O8SSi/c1-24(13-16-31-34(48-50(10,11)36(5,6)7)37(23-44-37)22-28(47-31)21-32(38)41)12-15-30-25(2)20-29(27(4)46-30)39-33(42)17-14-26(3)45-35(43)40(8)18-19-49-9/h12-14,16-17,25-31,34H,15,18-23H2,1-11H3,(H2,38,41)(H,39,42)/b16-13+,17-14-,24-12+/t25-,26-,27+,28+,29+,30-,31+,34+,37+/m0/s1
InChIKeyYZPZJNYQIVIPDW-CITMRLGHSA-N
XLogP5.75
TPSA141.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.08
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-(2-amino-2-oxoethyl)-4-[tert-butyl(dimethyl)silyl]oxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] N-methyl-N-(2-methylsulfanylethyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-(2-amino-2-oxoethyl)-4-[tert-butyl(dimethyl)silyl]oxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] N-methyl-N-(2-methylsulfanylethyl)carbamate?
The IUPAC name of [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-(2-amino-2-oxoethyl)-4-[tert-butyl(dimethyl)silyl]oxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] N-methyl-N-(2-methylsulfanylethyl)carbamate (CID 86718406) is [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-(2-amino-2-oxoethyl)-4-[tert-butyl(dimethyl)silyl]oxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] N-methyl-N-(2-methylsulfanylethyl)carbamate.
What is the SMILES notation for [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-(2-amino-2-oxoethyl)-4-[tert-butyl(dimethyl)silyl]oxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] N-methyl-N-(2-methylsulfanylethyl)carbamate?
The canonical SMILES for [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-(2-amino-2-oxoethyl)-4-[tert-butyl(dimethyl)silyl]oxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] N-methyl-N-(2-methylsulfanylethyl)carbamate is CSCCN(C)C(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@H]2O[C@H](CC(N)=O)C[C@@]3(CO3)[C@@H]2O[Si](C)(C)C(C)(C)C)O[C@@H]1C.
What is the InChIKey of [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-(2-amino-2-oxoethyl)-4-[tert-butyl(dimethyl)silyl]oxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] N-methyl-N-(2-methylsulfanylethyl)carbamate?
The InChIKey is YZPZJNYQIVIPDW-CITMRLGHSA-N. The full InChI is InChI=1S/C37H63N3O8SSi/c1-24(13-16-31-34(48-50(10,11)36(5,6)7)37(23-44-37)22-28(47-31)21-32(38)41)12-15-30-25(2)20-29(27(4)46-30)39-33(42)17-14-26(3)45-35(43)40(8)18-19-49-9/h12-14,16-17,25-31,34H,15,18-23H2,1-11H3,(H2,38,41)(H,39,42)/b16-13+,17-14-,24-12+/t25-,26-,27+,28+,29+,30-,31+,34+,37+/m0/s1.
What are the key properties of [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-(2-amino-2-oxoethyl)-4-[tert-butyl(dimethyl)silyl]oxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] N-methyl-N-(2-methylsulfanylethyl)carbamate?
[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-(2-amino-2-oxoethyl)-4-[tert-butyl(dimethyl)silyl]oxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] N-methyl-N-(2-methylsulfanylethyl)carbamate has a molecular weight of 738.08 g/mol, XLogP of 5.75, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-(2-amino-2-oxoethyl)-4-[tert-butyl(dimethyl)silyl]oxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] N-methyl-N-(2-methylsulfanylethyl)carbamate is sourced from PubChem (CID 86718406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).