(2S)-4-[[3-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-oxopropyl]amino]-2-hydroxy-4-oxobutanoic acid

C25H32N2O9 — CID 129211352

IUPAC(2S)-4-[[3-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-oxopropyl]amino]-2-hydroxy-4-oxobutanoic acid
SMILESCc1ccc(O)c2c1[C@]13CCN(C)[C@H](C)[C@]1(O)CC=C(OC(=O)CCNC(=O)C[C@H](O)C(=O)O)[C@@H]3O2
InChIInChI=1S/C25H32N2O9/c1-13-4-5-15(28)21-20(13)24-9-11-27(3)14(2)25(24,34)8-6-17(22(24)36-21)35-19(31)7-10-26-18(30)12-16(29)23(32)33/h4-6,14,16,22,28-29,34H,7-12H2,1-3H3,(H,26,30)(H,32,33)/t14-,16+,22+,24+,25-/m1/s1
InChIKeyPSCZMJIHMDMGDQ-DIUKKPCXSA-N
MW504.54 g/mol
LogP0.33
Rot. Bonds7

About (2S)-4-[[3-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-oxopropyl]amino]-2-hydroxy-4-oxobutanoic acid

(2S)-4-[[3-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-oxopropyl]amino]-2-hydroxy-4-oxobutanoic acid (PubChem CID 129211352) has the molecular formula C25H32N2O9 and a molecular weight of 504.54 g/mol. Its IUPAC name is (2S)-4-[[3-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-oxopropyl]amino]-2-hydroxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-[[3-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-oxopropyl]amino]-2-hydroxy-4-oxobutanoic acid
PubChem CID129211352
Molecular FormulaC25H32N2O9
Molecular Weight504.54 g/mol
Exact Mass504.21
IUPAC Name(2S)-4-[[3-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-oxopropyl]amino]-2-hydroxy-4-oxobutanoic acid
SMILESCc1ccc(O)c2c1[C@]13CCN(C)[C@H](C)[C@]1(O)CC=C(OC(=O)CCNC(=O)C[C@H](O)C(=O)O)[C@@H]3O2
InChIInChI=1S/C25H32N2O9/c1-13-4-5-15(28)21-20(13)24-9-11-27(3)14(2)25(24,34)8-6-17(22(24)36-21)35-19(31)7-10-26-18(30)12-16(29)23(32)33/h4-6,14,16,22,28-29,34H,7-12H2,1-3H3,(H,26,30)(H,32,33)/t14-,16+,22+,24+,25-/m1/s1
InChIKeyPSCZMJIHMDMGDQ-DIUKKPCXSA-N
XLogP0.33
TPSA165.86 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.54
LogP ≤ 50.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (2S)-4-[[3-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-oxopropyl]amino]-2-hydroxy-4-oxobutanoic acid with MolForge

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Related Compounds

(2S)-4-[[3-[(4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl)oxy]-3-oxopropyl]amino]-2-hydroxy-4-oxobutanoic acid
CID 145323012
(4S)-5-[(2S)-1-[[(4R,4aS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-4-[[(3S)-3-carboxy-3-hydroxypropanoyl]amino]-5-oxopentanoic acid
CID 129200044
(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
(2S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoic acid;methane;hydrochloride
CID 161166934
(2R)-2-[[(2S)-2-[4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid
CID 129183998
(2S)-4-[(4R,4aS)-7-[(3S)-3-carboxy-3-hydroxypropanoyl]oxy-9-hydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-4a-yl]-2-hydroxy-4-oxobutanoic acid
CID 129199759
(2S)-2-[(2S)-2-[2-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxoethyl]-6-[[(2S)-2-hydroxypropanoyl]amino]-4-oxohexanoyl]oxypropanoic acid
CID 129184540
[(4R,4aS,7aR,12bS)-9-hydroxy-4a-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] 3-[[(2S)-2-hydroxypropanoyl]amino]propanoate
CID 122683702
(2S)-4-[[3-[[(4R,4aS)-4a-[3-[[(3S)-3-carboxy-3-hydroxypropanoyl]amino]propanoyloxy]-9-hydroxy-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 129175363
(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)-9-hydroxy-3,4,12-trimethyl-4a-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 122683546

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[3-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-oxopropyl]amino]-2-hydroxy-4-oxobutanoic acid?
The IUPAC name of (2S)-4-[[3-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-oxopropyl]amino]-2-hydroxy-4-oxobutanoic acid (CID 129211352) is (2S)-4-[[3-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-oxopropyl]amino]-2-hydroxy-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-[[3-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-oxopropyl]amino]-2-hydroxy-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-[[3-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-oxopropyl]amino]-2-hydroxy-4-oxobutanoic acid is Cc1ccc(O)c2c1[C@]13CCN(C)[C@H](C)[C@]1(O)CC=C(OC(=O)CCNC(=O)C[C@H](O)C(=O)O)[C@@H]3O2.
What is the InChIKey of (2S)-4-[[3-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-oxopropyl]amino]-2-hydroxy-4-oxobutanoic acid?
The InChIKey is PSCZMJIHMDMGDQ-DIUKKPCXSA-N. The full InChI is InChI=1S/C25H32N2O9/c1-13-4-5-15(28)21-20(13)24-9-11-27(3)14(2)25(24,34)8-6-17(22(24)36-21)35-19(31)7-10-26-18(30)12-16(29)23(32)33/h4-6,14,16,22,28-29,34H,7-12H2,1-3H3,(H,26,30)(H,32,33)/t14-,16+,22+,24+,25-/m1/s1.
What are the key properties of (2S)-4-[[3-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-oxopropyl]amino]-2-hydroxy-4-oxobutanoic acid?
(2S)-4-[[3-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-oxopropyl]amino]-2-hydroxy-4-oxobutanoic acid has a molecular weight of 504.54 g/mol, XLogP of 0.33, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[3-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-oxopropyl]amino]-2-hydroxy-4-oxobutanoic acid is sourced from PubChem (CID 129211352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).