N-[3-[2-[[hydroxy-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]methyl]amino]-2-oxoethyl]sulfanylphenyl]-4-oxopentanamide

C30H42N2O8S — CID 143815051

IUPACN-[3-[2-[[hydroxy-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]methyl]amino]-2-oxoethyl]sulfanylphenyl]-4-oxopentanamide
SMILESCO[C@@H]1[C@H](OC(O)NC(=O)CSc2cccc(NC(=O)CCC(C)=O)c2)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C30H42N2O8S/c1-18(2)9-11-23-29(4,40-23)27-26(37-5)22(13-14-30(27)17-38-30)39-28(36)32-25(35)16-41-21-8-6-7-20(15-21)31-24(34)12-10-19(3)33/h6-9,15,22-23,26-28,36H,10-14,16-17H2,1-5H3,(H,31,34)(H,32,35)/t22-,23-,26-,27-,28?,29+,30+/m1/s1
InChIKeyDYEUDTNDQMAFRZ-WMEGDYLPSA-N
MW590.74 g/mol
LogP3.57
Rot. Bonds14

About N-[3-[2-[[hydroxy-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]methyl]amino]-2-oxoethyl]sulfanylphenyl]-4-oxopentanamide

N-[3-[2-[[hydroxy-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]methyl]amino]-2-oxoethyl]sulfanylphenyl]-4-oxopentanamide (PubChem CID 143815051) has the molecular formula C30H42N2O8S and a molecular weight of 590.74 g/mol. Its IUPAC name is N-[3-[2-[[hydroxy-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]methyl]amino]-2-oxoethyl]sulfanylphenyl]-4-oxopentanamide.

Molecular Properties

Compound NameN-[3-[2-[[hydroxy-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]methyl]amino]-2-oxoethyl]sulfanylphenyl]-4-oxopentanamide
PubChem CID143815051
Molecular FormulaC30H42N2O8S
Molecular Weight590.74 g/mol
Exact Mass590.27
IUPAC NameN-[3-[2-[[hydroxy-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]methyl]amino]-2-oxoethyl]sulfanylphenyl]-4-oxopentanamide
SMILESCO[C@@H]1[C@H](OC(O)NC(=O)CSc2cccc(NC(=O)CCC(C)=O)c2)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C30H42N2O8S/c1-18(2)9-11-23-29(4,40-23)27-26(37-5)22(13-14-30(27)17-38-30)39-28(36)32-25(35)16-41-21-8-6-7-20(15-21)31-24(34)12-10-19(3)33/h6-9,15,22-23,26-28,36H,10-14,16-17H2,1-5H3,(H,31,34)(H,32,35)/t22-,23-,26-,27-,28?,29+,30+/m1/s1
InChIKeyDYEUDTNDQMAFRZ-WMEGDYLPSA-N
XLogP3.57
TPSA139.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.74
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze N-[3-[2-[[hydroxy-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]methyl]amino]-2-oxoethyl]sulfanylphenyl]-4-oxopentanamide with MolForge

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Related Compounds

4-[3-[4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-2,4-dioxobutyl]sulfanylanilino]-4-oxobutanoic acid
CID 157319519
[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-(4-aminophenyl)sulfanyl-3-oxobutanoate
CID 158838101
[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-hydroxy-3-methylbutan-2-yl]carbamate
CID 10273058
[(4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(1-amino-3-methyl-1-oxobutan-2-yl)carbamate
CID 24890921
[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2,2-dimethylpropanoate
CID 58630479
[5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 9-(2,2-difluoroethyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 126573942
[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(7-methyl-7-azaspiro[3.5]nonan-2-yl)carbamate
CID 140853693
[(3R,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(4-nitroanilino)acetate
CID 142224130
[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(tert-butylamino)acetate
CID 10294128
[(3R,4S,5S,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(3-oxo-1,2-oxazol-5-yl)ethyl]azetidine-1-carboxylate
CID 138719817
[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-[(2-methyl-4-oxopentan-2-yl)amino]acetate
CID 10225079
[(3R,4S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate;[(3R,4S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-3-methyl-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)butan-2-yl]carbamate
CID 157400947

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[[hydroxy-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]methyl]amino]-2-oxoethyl]sulfanylphenyl]-4-oxopentanamide?
The IUPAC name of N-[3-[2-[[hydroxy-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]methyl]amino]-2-oxoethyl]sulfanylphenyl]-4-oxopentanamide (CID 143815051) is N-[3-[2-[[hydroxy-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]methyl]amino]-2-oxoethyl]sulfanylphenyl]-4-oxopentanamide.
What is the SMILES notation for N-[3-[2-[[hydroxy-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]methyl]amino]-2-oxoethyl]sulfanylphenyl]-4-oxopentanamide?
The canonical SMILES for N-[3-[2-[[hydroxy-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]methyl]amino]-2-oxoethyl]sulfanylphenyl]-4-oxopentanamide is CO[C@@H]1[C@H](OC(O)NC(=O)CSc2cccc(NC(=O)CCC(C)=O)c2)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C.
What is the InChIKey of N-[3-[2-[[hydroxy-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]methyl]amino]-2-oxoethyl]sulfanylphenyl]-4-oxopentanamide?
The InChIKey is DYEUDTNDQMAFRZ-WMEGDYLPSA-N. The full InChI is InChI=1S/C30H42N2O8S/c1-18(2)9-11-23-29(4,40-23)27-26(37-5)22(13-14-30(27)17-38-30)39-28(36)32-25(35)16-41-21-8-6-7-20(15-21)31-24(34)12-10-19(3)33/h6-9,15,22-23,26-28,36H,10-14,16-17H2,1-5H3,(H,31,34)(H,32,35)/t22-,23-,26-,27-,28?,29+,30+/m1/s1.
What are the key properties of N-[3-[2-[[hydroxy-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]methyl]amino]-2-oxoethyl]sulfanylphenyl]-4-oxopentanamide?
N-[3-[2-[[hydroxy-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]methyl]amino]-2-oxoethyl]sulfanylphenyl]-4-oxopentanamide has a molecular weight of 590.74 g/mol, XLogP of 3.57, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[[hydroxy-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]methyl]amino]-2-oxoethyl]sulfanylphenyl]-4-oxopentanamide is sourced from PubChem (CID 143815051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).