(2S)-2-[[(2S)-2-[(3S)-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]-3-hydroxy-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid

C29H36N2O13 — CID 129184549

IUPAC(2S)-2-[[(2S)-2-[(3S)-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]-3-hydroxy-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid
SMILESCc1ccc(O)c2c1[C@]13CCN(C)[C@H](C)[C@]1(O)CC=C(OC(=O)[C@@H](O)CC(=O)O[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H]3O2
InChIInChI=1S/C29H36N2O13/c1-13-5-6-17(32)23-22(13)28-9-10-31(4)15(3)29(28,41)8-7-19(24(28)44-23)43-27(40)18(33)12-21(36)42-14(2)25(37)30-16(26(38)39)11-20(34)35/h5-7,14-16,18,24,32-33,41H,8-12H2,1-4H3,(H,30,37)(H,34,35)(H,38,39)/t14-,15+,16-,18-,24-,28-,29+/m0/s1
InChIKeyVKQILSUJIKUTQL-NTJYQIAVSA-N
MW620.61 g/mol
LogP-0.29
Rot. Bonds10

About (2S)-2-[[(2S)-2-[(3S)-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]-3-hydroxy-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid

(2S)-2-[[(2S)-2-[(3S)-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]-3-hydroxy-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid (PubChem CID 129184549) has the molecular formula C29H36N2O13 and a molecular weight of 620.61 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[(3S)-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]-3-hydroxy-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[(3S)-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]-3-hydroxy-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid
PubChem CID129184549
Molecular FormulaC29H36N2O13
Molecular Weight620.61 g/mol
Exact Mass620.22
IUPAC Name(2S)-2-[[(2S)-2-[(3S)-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]-3-hydroxy-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid
SMILESCc1ccc(O)c2c1[C@]13CCN(C)[C@H](C)[C@]1(O)CC=C(OC(=O)[C@@H](O)CC(=O)O[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H]3O2
InChIInChI=1S/C29H36N2O13/c1-13-5-6-17(32)23-22(13)28-9-10-31(4)15(3)29(28,41)8-7-19(24(28)44-23)43-27(40)18(33)12-21(36)42-14(2)25(37)30-16(26(38)39)11-20(34)35/h5-7,14-16,18,24,32-33,41H,8-12H2,1-4H3,(H,30,37)(H,34,35)(H,38,39)/t14-,15+,16-,18-,24-,28-,29+/m0/s1
InChIKeyVKQILSUJIKUTQL-NTJYQIAVSA-N
XLogP-0.29
TPSA229.46 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500620.61
LogP ≤ 5-0.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze (2S)-2-[[(2S)-2-[(3S)-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]-3-hydroxy-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[(3S)-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]-3-hydroxy-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[(3S)-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]-3-hydroxy-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid (CID 129184549) is (2S)-2-[[(2S)-2-[(3S)-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]-3-hydroxy-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[(3S)-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]-3-hydroxy-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[(3S)-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]-3-hydroxy-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid is Cc1ccc(O)c2c1[C@]13CCN(C)[C@H](C)[C@]1(O)CC=C(OC(=O)[C@@H](O)CC(=O)O[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H]3O2.
What is the InChIKey of (2S)-2-[[(2S)-2-[(3S)-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]-3-hydroxy-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid?
The InChIKey is VKQILSUJIKUTQL-NTJYQIAVSA-N. The full InChI is InChI=1S/C29H36N2O13/c1-13-5-6-17(32)23-22(13)28-9-10-31(4)15(3)29(28,41)8-7-19(24(28)44-23)43-27(40)18(33)12-21(36)42-14(2)25(37)30-16(26(38)39)11-20(34)35/h5-7,14-16,18,24,32-33,41H,8-12H2,1-4H3,(H,30,37)(H,34,35)(H,38,39)/t14-,15+,16-,18-,24-,28-,29+/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[(3S)-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]-3-hydroxy-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid?
(2S)-2-[[(2S)-2-[(3S)-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]-3-hydroxy-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid has a molecular weight of 620.61 g/mol, XLogP of -0.29, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[(3S)-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]-3-hydroxy-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid is sourced from PubChem (CID 129184549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).