(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

C31H37N3O14 — CID 129175363

IUPAC(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
SMILESCN1CCC23c4c5ccc(O)c4OC2C(OC(=O)CCNC(=O)C[C@H](O)C(=O)O)=CC[C@@]3(OC(=O)CCNC(=O)C[C@H](O)C(=O)O)[C@H]1C5
InChIInChI=1S/C31H37N3O14/c1-34-11-8-30-25-15-2-3-16(35)26(25)47-27(30)19(46-23(40)5-9-32-21(38)13-17(36)28(42)43)4-7-31(30,20(34)12-15)48-24(41)6-10-33-22(39)14-18(37)29(44)45/h2-4,17-18,20,27,35-37H,5-14H2,1H3,(H,32,38)(H,33,39)(H,42,43)(H,44,45)/t17-,18-,20+,27?,30?,31+/m0/s1
InChIKeyJDAKZPLSRUXZRU-DJDMSVKUSA-N
MW675.64 g/mol
LogP-1.55
Rot. Bonds14

About (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

(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 (PubChem CID 129175363) has the molecular formula C31H37N3O14 and a molecular weight of 675.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID129175363
Molecular FormulaC31H37N3O14
Molecular Weight675.64 g/mol
Exact Mass675.23
IUPAC Name(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
SMILESCN1CCC23c4c5ccc(O)c4OC2C(OC(=O)CCNC(=O)C[C@H](O)C(=O)O)=CC[C@@]3(OC(=O)CCNC(=O)C[C@H](O)C(=O)O)[C@H]1C5
InChIInChI=1S/C31H37N3O14/c1-34-11-8-30-25-15-2-3-16(35)26(25)47-27(30)19(46-23(40)5-9-32-21(38)13-17(36)28(42)43)4-7-31(30,20(34)12-15)48-24(41)6-10-33-22(39)14-18(37)29(44)45/h2-4,17-18,20,27,35-37H,5-14H2,1H3,(H,32,38)(H,33,39)(H,42,43)(H,44,45)/t17-,18-,20+,27?,30?,31+/m0/s1
InChIKeyJDAKZPLSRUXZRU-DJDMSVKUSA-N
XLogP-1.55
TPSA258.56 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500675.64
LogP ≤ 5-1.55
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Analyze (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 with MolForge

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Related Compounds

(3S)-4-[[3-[[(4R,4aS,7aR,12bS)-4a-[3-[[(2S)-3-carboxy-2-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]-3-hydroxy-4-oxobutanoic acid;methane
CID 160561036
(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-[[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
(2S)-2-amino-4-[(2S)-1-[[(1S,2S,6R,14R)-9-hydroxy-2-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]-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]-1-oxopropan-2-yl]oxy-4-oxobutanoic acid
CID 122681206
(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)-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
[(4R,4aS,7aR,12bS)-3,9-dimethyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] butanoate
CID 129199096
(2S)-4-[[3-[(2R)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-3-oxopropyl]amino]-2-hydroxy-4-oxobutanoic acid
CID 129210841
(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
(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
[(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-4a-pentanoyloxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] pentanoate
CID 139441563

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1CCC23c4c5ccc(O)c4OC2C(OC(=O)CCNC(=O)C[C@H](O)C(=O)O)=CC[C@@]3(OC(=O)CCNC(=O)C[C@H](O)C(=O)O)[C@H]1C5.
What is the InChIKey of (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?
The InChIKey is JDAKZPLSRUXZRU-DJDMSVKUSA-N. The full InChI is InChI=1S/C31H37N3O14/c1-34-11-8-30-25-15-2-3-16(35)26(25)47-27(30)19(46-23(40)5-9-32-21(38)13-17(36)28(42)43)4-7-31(30,20(34)12-15)48-24(41)6-10-33-22(39)14-18(37)29(44)45/h2-4,17-18,20,27,35-37H,5-14H2,1H3,(H,32,38)(H,33,39)(H,42,43)(H,44,45)/t17-,18-,20+,27?,30?,31+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 675.64 g/mol, XLogP of -1.55, 14 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 129175363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).