(2S)-4-[(2S)-1-[[(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]-1-oxopropan-2-yl]oxy-2-amino-4-oxobutanoic acid

C25H32N2O9 — CID 122683609

IUPAC(2S)-4-[(2S)-1-[[(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]-1-oxopropan-2-yl]oxy-2-amino-4-oxobutanoic acid
SMILESCc1ccc(O)c2c1[C@]13CCN(C)[C@H](C)[C@]1(O)CC=C(OC(=O)[C@H](C)OC(=O)C[C@H](N)C(=O)O)[C@@H]3O2
InChIInChI=1S/C25H32N2O9/c1-12-5-6-16(28)20-19(12)24-9-10-27(4)14(3)25(24,33)8-7-17(21(24)36-20)35-23(32)13(2)34-18(29)11-15(26)22(30)31/h5-7,13-15,21,28,33H,8-11,26H2,1-4H3,(H,30,31)/t13-,14+,15-,21-,24-,25+/m0/s1
InChIKeyMRVVFRIMDPRWBL-KFLMRAHCSA-N
MW504.54 g/mol
LogP0.72
Rot. Bonds6

About (2S)-4-[(2S)-1-[[(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]-1-oxopropan-2-yl]oxy-2-amino-4-oxobutanoic acid

(2S)-4-[(2S)-1-[[(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]-1-oxopropan-2-yl]oxy-2-amino-4-oxobutanoic acid (PubChem CID 122683609) has the molecular formula C25H32N2O9 and a molecular weight of 504.54 g/mol. Its IUPAC name is (2S)-4-[(2S)-1-[[(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]-1-oxopropan-2-yl]oxy-2-amino-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-[(2S)-1-[[(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]-1-oxopropan-2-yl]oxy-2-amino-4-oxobutanoic acid
PubChem CID122683609
Molecular FormulaC25H32N2O9
Molecular Weight504.54 g/mol
Exact Mass504.21
IUPAC Name(2S)-4-[(2S)-1-[[(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]-1-oxopropan-2-yl]oxy-2-amino-4-oxobutanoic acid
SMILESCc1ccc(O)c2c1[C@]13CCN(C)[C@H](C)[C@]1(O)CC=C(OC(=O)[C@H](C)OC(=O)C[C@H](N)C(=O)O)[C@@H]3O2
InChIInChI=1S/C25H32N2O9/c1-12-5-6-16(28)20-19(12)24-9-10-27(4)14(3)25(24,33)8-7-17(21(24)36-20)35-23(32)13(2)34-18(29)11-15(26)22(30)31/h5-7,13-15,21,28,33H,8-11,26H2,1-4H3,(H,30,31)/t13-,14+,15-,21-,24-,25+/m0/s1
InChIKeyMRVVFRIMDPRWBL-KFLMRAHCSA-N
XLogP0.72
TPSA168.85 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.54
LogP ≤ 50.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2S)-4-[(2S)-1-[[(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]-1-oxopropan-2-yl]oxy-2-amino-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(2S)-1-[[(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]-1-oxopropan-2-yl]oxy-2-amino-4-oxobutanoic acid?
The IUPAC name of (2S)-4-[(2S)-1-[[(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]-1-oxopropan-2-yl]oxy-2-amino-4-oxobutanoic acid (CID 122683609) is (2S)-4-[(2S)-1-[[(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]-1-oxopropan-2-yl]oxy-2-amino-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-[(2S)-1-[[(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]-1-oxopropan-2-yl]oxy-2-amino-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-[(2S)-1-[[(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]-1-oxopropan-2-yl]oxy-2-amino-4-oxobutanoic acid is Cc1ccc(O)c2c1[C@]13CCN(C)[C@H](C)[C@]1(O)CC=C(OC(=O)[C@H](C)OC(=O)C[C@H](N)C(=O)O)[C@@H]3O2.
What is the InChIKey of (2S)-4-[(2S)-1-[[(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]-1-oxopropan-2-yl]oxy-2-amino-4-oxobutanoic acid?
The InChIKey is MRVVFRIMDPRWBL-KFLMRAHCSA-N. The full InChI is InChI=1S/C25H32N2O9/c1-12-5-6-16(28)20-19(12)24-9-10-27(4)14(3)25(24,33)8-7-17(21(24)36-20)35-23(32)13(2)34-18(29)11-15(26)22(30)31/h5-7,13-15,21,28,33H,8-11,26H2,1-4H3,(H,30,31)/t13-,14+,15-,21-,24-,25+/m0/s1.
What are the key properties of (2S)-4-[(2S)-1-[[(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]-1-oxopropan-2-yl]oxy-2-amino-4-oxobutanoic acid?
(2S)-4-[(2S)-1-[[(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]-1-oxopropan-2-yl]oxy-2-amino-4-oxobutanoic acid has a molecular weight of 504.54 g/mol, XLogP of 0.72, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(2S)-1-[[(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]-1-oxopropan-2-yl]oxy-2-amino-4-oxobutanoic acid is sourced from PubChem (CID 122683609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).