dimethyl (2S)-2-[3-[(5R,5aS,7aS,10aS,10bS)-7a-methyl-3,6,8-trioxo-2,5,5a,7,9,10,10a,10b-octahydro-1H-indeno[5,4-c]oxepin-5-yl]propanoylamino]butanedioate

C23H31NO9 — CID 118409797

IUPACdimethyl (2S)-2-[3-[(5R,5aS,7aS,10aS,10bS)-7a-methyl-3,6,8-trioxo-2,5,5a,7,9,10,10a,10b-octahydro-1H-indeno[5,4-c]oxepin-5-yl]propanoylamino]butanedioate
SMILESCOC(=O)C[C@H](NC(=O)CC[C@H]1OC(=O)CC[C@@H]2[C@@H]1C(=O)C[C@]1(C)C(=O)CC[C@@H]21)C(=O)OC
InChIInChI=1S/C23H31NO9/c1-23-11-15(25)21-12(13(23)5-7-17(23)26)4-9-19(28)33-16(21)6-8-18(27)24-14(22(30)32-3)10-20(29)31-2/h12-14,16,21H,4-11H2,1-3H3,(H,24,27)/t12-,13-,14-,16+,21+,23-/m0/s1
InChIKeyXTBNYMAWDSBNCP-BQARWUGRSA-N
MW465.50 g/mol
LogP0.88
Rot. Bonds7

About dimethyl (2S)-2-[3-[(5R,5aS,7aS,10aS,10bS)-7a-methyl-3,6,8-trioxo-2,5,5a,7,9,10,10a,10b-octahydro-1H-indeno[5,4-c]oxepin-5-yl]propanoylamino]butanedioate

dimethyl (2S)-2-[3-[(5R,5aS,7aS,10aS,10bS)-7a-methyl-3,6,8-trioxo-2,5,5a,7,9,10,10a,10b-octahydro-1H-indeno[5,4-c]oxepin-5-yl]propanoylamino]butanedioate (PubChem CID 118409797) has the molecular formula C23H31NO9 and a molecular weight of 465.50 g/mol. Its IUPAC name is dimethyl (2S)-2-[3-[(5R,5aS,7aS,10aS,10bS)-7a-methyl-3,6,8-trioxo-2,5,5a,7,9,10,10a,10b-octahydro-1H-indeno[5,4-c]oxepin-5-yl]propanoylamino]butanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-[3-[(5R,5aS,7aS,10aS,10bS)-7a-methyl-3,6,8-trioxo-2,5,5a,7,9,10,10a,10b-octahydro-1H-indeno[5,4-c]oxepin-5-yl]propanoylamino]butanedioate
PubChem CID118409797
Molecular FormulaC23H31NO9
Molecular Weight465.50 g/mol
Exact Mass465.20
IUPAC Namedimethyl (2S)-2-[3-[(5R,5aS,7aS,10aS,10bS)-7a-methyl-3,6,8-trioxo-2,5,5a,7,9,10,10a,10b-octahydro-1H-indeno[5,4-c]oxepin-5-yl]propanoylamino]butanedioate
SMILESCOC(=O)C[C@H](NC(=O)CC[C@H]1OC(=O)CC[C@@H]2[C@@H]1C(=O)C[C@]1(C)C(=O)CC[C@@H]21)C(=O)OC
InChIInChI=1S/C23H31NO9/c1-23-11-15(25)21-12(13(23)5-7-17(23)26)4-9-19(28)33-16(21)6-8-18(27)24-14(22(30)32-3)10-20(29)31-2/h12-14,16,21H,4-11H2,1-3H3,(H,24,27)/t12-,13-,14-,16+,21+,23-/m0/s1
InChIKeyXTBNYMAWDSBNCP-BQARWUGRSA-N
XLogP0.88
TPSA142.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze dimethyl (2S)-2-[3-[(5R,5aS,7aS,10aS,10bS)-7a-methyl-3,6,8-trioxo-2,5,5a,7,9,10,10a,10b-octahydro-1H-indeno[5,4-c]oxepin-5-yl]propanoylamino]butanedioate with MolForge

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Related Compounds

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CID 129079988
3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]-N-[(2S)-2-methylbutyl]propanamide
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3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 70680150
dimethyl (2S)-2-[(2-aminoacetyl)amino]butanedioate
CID 54389865
methyl 3-(3,3-dimethyl-6-oxooxan-2-yl)propanoate
CID 15883124
lithium;3-[3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]propanoylamino]propanoic acid;ethyl 3-[3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]propanoylamino]propanoate;hydroxide
CID 159923184
dimethyl (2S)-2-(tridecanoylamino)butanedioate
CID 54435456
methyl 2-[(3aS,5aR,7S,9aR,9bS)-3a,7-dimethyl-3-oxo-1,2,4,5,5a,6,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-yl]acetate
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(8R,9S,10R,13S,14R)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11,17-trione
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CID 99570783
[(10R,13S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 4-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoate
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CID 70680151

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-[3-[(5R,5aS,7aS,10aS,10bS)-7a-methyl-3,6,8-trioxo-2,5,5a,7,9,10,10a,10b-octahydro-1H-indeno[5,4-c]oxepin-5-yl]propanoylamino]butanedioate?
The IUPAC name of dimethyl (2S)-2-[3-[(5R,5aS,7aS,10aS,10bS)-7a-methyl-3,6,8-trioxo-2,5,5a,7,9,10,10a,10b-octahydro-1H-indeno[5,4-c]oxepin-5-yl]propanoylamino]butanedioate (CID 118409797) is dimethyl (2S)-2-[3-[(5R,5aS,7aS,10aS,10bS)-7a-methyl-3,6,8-trioxo-2,5,5a,7,9,10,10a,10b-octahydro-1H-indeno[5,4-c]oxepin-5-yl]propanoylamino]butanedioate.
What is the SMILES notation for dimethyl (2S)-2-[3-[(5R,5aS,7aS,10aS,10bS)-7a-methyl-3,6,8-trioxo-2,5,5a,7,9,10,10a,10b-octahydro-1H-indeno[5,4-c]oxepin-5-yl]propanoylamino]butanedioate?
The canonical SMILES for dimethyl (2S)-2-[3-[(5R,5aS,7aS,10aS,10bS)-7a-methyl-3,6,8-trioxo-2,5,5a,7,9,10,10a,10b-octahydro-1H-indeno[5,4-c]oxepin-5-yl]propanoylamino]butanedioate is COC(=O)C[C@H](NC(=O)CC[C@H]1OC(=O)CC[C@@H]2[C@@H]1C(=O)C[C@]1(C)C(=O)CC[C@@H]21)C(=O)OC.
What is the InChIKey of dimethyl (2S)-2-[3-[(5R,5aS,7aS,10aS,10bS)-7a-methyl-3,6,8-trioxo-2,5,5a,7,9,10,10a,10b-octahydro-1H-indeno[5,4-c]oxepin-5-yl]propanoylamino]butanedioate?
The InChIKey is XTBNYMAWDSBNCP-BQARWUGRSA-N. The full InChI is InChI=1S/C23H31NO9/c1-23-11-15(25)21-12(13(23)5-7-17(23)26)4-9-19(28)33-16(21)6-8-18(27)24-14(22(30)32-3)10-20(29)31-2/h12-14,16,21H,4-11H2,1-3H3,(H,24,27)/t12-,13-,14-,16+,21+,23-/m0/s1.
What are the key properties of dimethyl (2S)-2-[3-[(5R,5aS,7aS,10aS,10bS)-7a-methyl-3,6,8-trioxo-2,5,5a,7,9,10,10a,10b-octahydro-1H-indeno[5,4-c]oxepin-5-yl]propanoylamino]butanedioate?
dimethyl (2S)-2-[3-[(5R,5aS,7aS,10aS,10bS)-7a-methyl-3,6,8-trioxo-2,5,5a,7,9,10,10a,10b-octahydro-1H-indeno[5,4-c]oxepin-5-yl]propanoylamino]butanedioate has a molecular weight of 465.50 g/mol, XLogP of 0.88, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-[3-[(5R,5aS,7aS,10aS,10bS)-7a-methyl-3,6,8-trioxo-2,5,5a,7,9,10,10a,10b-octahydro-1H-indeno[5,4-c]oxepin-5-yl]propanoylamino]butanedioate is sourced from PubChem (CID 118409797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).