(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

C29H36N2O12 — CID 129183998

IUPAC(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
SMILESCc1ccc(O)c2c1[C@]13CCN(C)[C@H](C)[C@]1(O)CC=C(OC(=O)CCC(=O)O[C@@H](C)C(=O)N[C@H](CC(=O)O)C(=O)O)[C@@H]3O2
InChIInChI=1S/C29H36N2O12/c1-14-5-6-18(32)24-23(14)28-11-12-31(4)16(3)29(28,40)10-9-19(25(28)43-24)42-22(36)8-7-21(35)41-15(2)26(37)30-17(27(38)39)13-20(33)34/h5-6,9,15-17,25,32,40H,7-8,10-13H2,1-4H3,(H,30,37)(H,33,34)(H,38,39)/t15-,16+,17+,25-,28-,29+/m0/s1
InChIKeyCJOOKDMMOVPLPT-CFELKPGESA-N
MW604.61 g/mol
LogP0.74
Rot. Bonds10

About (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

(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 (PubChem CID 129183998) has the molecular formula C29H36N2O12 and a molecular weight of 604.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID129183998
Molecular FormulaC29H36N2O12
Molecular Weight604.61 g/mol
Exact Mass604.23
IUPAC Name(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
SMILESCc1ccc(O)c2c1[C@]13CCN(C)[C@H](C)[C@]1(O)CC=C(OC(=O)CCC(=O)O[C@@H](C)C(=O)N[C@H](CC(=O)O)C(=O)O)[C@@H]3O2
InChIInChI=1S/C29H36N2O12/c1-14-5-6-18(32)24-23(14)28-11-12-31(4)16(3)29(28,40)10-9-19(25(28)43-24)42-22(36)8-7-21(35)41-15(2)26(37)30-17(27(38)39)13-20(33)34/h5-6,9,15-17,25,32,40H,7-8,10-13H2,1-4H3,(H,30,37)(H,33,34)(H,38,39)/t15-,16+,17+,25-,28-,29+/m0/s1
InChIKeyCJOOKDMMOVPLPT-CFELKPGESA-N
XLogP0.74
TPSA209.23 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.61
LogP ≤ 50.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze (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 with MolForge

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Related Compounds

(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
(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
(2S)-2-[[(2S)-2-[4-[[(4S,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]-4-oxobutanoyl]oxypropanoyl]amino]-4-methylpentanoic acid
CID 140789107
(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
(2R)-2-[[(2S)-2-[4-[[(4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid
CID 129210930
(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
(2S)-2-[(2S)-2-[(2S,5S)-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]-5-hydroxy-4-oxohexanoyl]oxypropanoyl]oxybutanedioic acid
CID 129183884
(2S)-2-[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]-4-oxobutanoyl]oxybutanedioic acid;methane;2,2,2-trifluoroacetaldehyde
CID 162026592
(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
(3S)-4-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-3-hydroxy-4-oxobutanoic acid
CID 129183759
(2S)-2-[[(2S)-2-acetyloxypropanoyl]amino]-4-[[(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]-4-oxobutanoic acid;methane
CID 159172541
[(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(O)c2c1[C@]13CCN(C)[C@H](C)[C@]1(O)CC=C(OC(=O)CCC(=O)O[C@@H](C)C(=O)N[C@H](CC(=O)O)C(=O)O)[C@@H]3O2.
What is the InChIKey of (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?
The InChIKey is CJOOKDMMOVPLPT-CFELKPGESA-N. The full InChI is InChI=1S/C29H36N2O12/c1-14-5-6-18(32)24-23(14)28-11-12-31(4)16(3)29(28,40)10-9-19(25(28)43-24)42-22(36)8-7-21(35)41-15(2)26(37)30-17(27(38)39)13-20(33)34/h5-6,9,15-17,25,32,40H,7-8,10-13H2,1-4H3,(H,30,37)(H,33,34)(H,38,39)/t15-,16+,17+,25-,28-,29+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 604.61 g/mol, XLogP of 0.74, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 129183998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).