(E)-4-[[3-[[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-oxopropyl]amino]-4-oxobut-2-enoic acid

C24H26N2O8 — CID 129175338

IUPAC(E)-4-[[3-[[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-oxopropyl]amino]-4-oxobut-2-enoic acid
SMILESCN1CCC23c4c5ccc(O)c4OC2C(OC(=O)CCNC(=O)/C=C/C(=O)O)=CC[C@@]3(O)[C@H]1C5
InChIInChI=1S/C24H26N2O8/c1-26-11-9-23-20-13-2-3-14(27)21(20)34-22(23)15(6-8-24(23,32)16(26)12-13)33-19(31)7-10-25-17(28)4-5-18(29)30/h2-6,16,22,27,32H,7-12H2,1H3,(H,25,28)(H,29,30)/b5-4+/t16-,22?,23?,24-/m1/s1
InChIKeyPISSIULMFXPGTN-HGOJPHJASA-N
MW470.48 g/mol
LogP0.36
Rot. Bonds6

About (E)-4-[[3-[[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-oxopropyl]amino]-4-oxobut-2-enoic acid

(E)-4-[[3-[[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-oxopropyl]amino]-4-oxobut-2-enoic acid (PubChem CID 129175338) has the molecular formula C24H26N2O8 and a molecular weight of 470.48 g/mol. Its IUPAC name is (E)-4-[[3-[[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-oxopropyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[3-[[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-oxopropyl]amino]-4-oxobut-2-enoic acid
PubChem CID129175338
Molecular FormulaC24H26N2O8
Molecular Weight470.48 g/mol
Exact Mass470.17
IUPAC Name(E)-4-[[3-[[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-oxopropyl]amino]-4-oxobut-2-enoic acid
SMILESCN1CCC23c4c5ccc(O)c4OC2C(OC(=O)CCNC(=O)/C=C/C(=O)O)=CC[C@@]3(O)[C@H]1C5
InChIInChI=1S/C24H26N2O8/c1-26-11-9-23-20-13-2-3-14(27)21(20)34-22(23)15(6-8-24(23,32)16(26)12-13)33-19(31)7-10-25-17(28)4-5-18(29)30/h2-6,16,22,27,32H,7-12H2,1H3,(H,25,28)(H,29,30)/b5-4+/t16-,22?,23?,24-/m1/s1
InChIKeyPISSIULMFXPGTN-HGOJPHJASA-N
XLogP0.36
TPSA145.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 50.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-[[3-[[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-oxopropyl]amino]-4-oxobut-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

(3S)-4-[[3-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-oxopropyl]amino]-3-hydroxy-4-oxobutanoic acid;2,2,2-trifluoroacetaldehyde
CID 161362803
[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]propanoate
CID 129181096
(2S)-4-[[3-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-oxopropyl]amino]-2-hydroxy-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
CID 122671477
(3S)-4-[[3-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-3-oxopropyl]amino]-3-hydroxy-4-oxobutanoic acid;2,2,2-trifluoroacetaldehyde
CID 157418400
[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (Z)-icos-11-enoate
CID 122683533
(4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) 2-(3-aminopropanoyloxy)propanoate
CID 122670338
(2S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-(2-methylpropanoylamino)-4-oxobutanoic acid
CID 122682218
(2R,3R)-4-[[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2,3-diacetyloxy-4-oxobutanoic acid
CID 129175292
(2S)-4-[[3-[(1R)-2-[[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethoxy]-3-oxopropyl]amino]-2-hydroxy-4-oxobutanoic acid
CID 129181143
(2S)-4-[[3-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-oxopropyl]amino]-2-hydroxy-4-oxobutanoic acid
CID 122681532
[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 3-[[(2R)-2-hydroxy-2-phenylacetyl]amino]propanoate
CID 122681530
[(4R,4aS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 3-[[(2S)-2-hydroxy-2-phenylacetyl]amino]propanoate
CID 129181500

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[3-[[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-oxopropyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[3-[[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-oxopropyl]amino]-4-oxobut-2-enoic acid (CID 129175338) is (E)-4-[[3-[[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-oxopropyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[3-[[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-oxopropyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[3-[[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-oxopropyl]amino]-4-oxobut-2-enoic acid is CN1CCC23c4c5ccc(O)c4OC2C(OC(=O)CCNC(=O)/C=C/C(=O)O)=CC[C@@]3(O)[C@H]1C5.
What is the InChIKey of (E)-4-[[3-[[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-oxopropyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is PISSIULMFXPGTN-HGOJPHJASA-N. The full InChI is InChI=1S/C24H26N2O8/c1-26-11-9-23-20-13-2-3-14(27)21(20)34-22(23)15(6-8-24(23,32)16(26)12-13)33-19(31)7-10-25-17(28)4-5-18(29)30/h2-6,16,22,27,32H,7-12H2,1H3,(H,25,28)(H,29,30)/b5-4+/t16-,22?,23?,24-/m1/s1.
What are the key properties of (E)-4-[[3-[[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-oxopropyl]amino]-4-oxobut-2-enoic acid?
(E)-4-[[3-[[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-oxopropyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 470.48 g/mol, XLogP of 0.36, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[3-[[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-oxopropyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 129175338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).