2-[[(4aS,7R,7aR,12bS)-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-4-methylsulfanylbutanoic acid

C23H32N2O5S — CID 59808742

IUPAC2-[[(4aS,7R,7aR,12bS)-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-4-methylsulfanylbutanoic acid
SMILESCO[C@@]12CC[C@@H](NC(CCSC)C(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)C2C5
InChIInChI=1S/C23H32N2O5S/c1-25-10-9-22-18-13-4-5-16(26)19(18)30-20(22)14(24-15(21(27)28)7-11-31-3)6-8-23(22,29-2)17(25)12-13/h4-5,14-15,17,20,24,26H,6-12H2,1-3H3,(H,27,28)/t14-,15?,17?,20+,22+,23-/m1/s1
InChIKeyQQEXTNMRWYYXNY-FXEWVFQCSA-N
MW448.59 g/mol
LogP1.99
Rot. Bonds7

About 2-[[(4aS,7R,7aR,12bS)-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-4-methylsulfanylbutanoic acid

2-[[(4aS,7R,7aR,12bS)-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 59808742) has the molecular formula C23H32N2O5S and a molecular weight of 448.59 g/mol. Its IUPAC name is 2-[[(4aS,7R,7aR,12bS)-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[(4aS,7R,7aR,12bS)-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-4-methylsulfanylbutanoic acid
PubChem CID59808742
Molecular FormulaC23H32N2O5S
Molecular Weight448.59 g/mol
Exact Mass448.20
IUPAC Name2-[[(4aS,7R,7aR,12bS)-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-4-methylsulfanylbutanoic acid
SMILESCO[C@@]12CC[C@@H](NC(CCSC)C(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)C2C5
InChIInChI=1S/C23H32N2O5S/c1-25-10-9-22-18-13-4-5-16(26)19(18)30-20(22)14(24-15(21(27)28)7-11-31-3)6-8-23(22,29-2)17(25)12-13/h4-5,14-15,17,20,24,26H,6-12H2,1-3H3,(H,27,28)/t14-,15?,17?,20+,22+,23-/m1/s1
InChIKeyQQEXTNMRWYYXNY-FXEWVFQCSA-N
XLogP1.99
TPSA91.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[(4aS,7R,7aR,12bS)-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-4-methylsulfanylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[(4R,4aS,12bS)-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanedioic acid
CID 69122142
(2S)-2-[[(4aS,7R,7aR,12bS)-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-phenylpropanoic acid
CID 10288589
(2S)-2-[[(4aS,7S,7aR,12bS)-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-phenylpropanoic acid
CID 10127746
(2S,3S)-2-[[(4R,4aS,12bS)-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-methylpentanoic acid
CID 69122206
tert-butyl (2S)-2-[[(4R,4aS,12bS)-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-4-methylpentanoate
CID 69122325
(2S)-2-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-4a-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-4-methylpentanoic acid;dihydrochloride
CID 69122255
(2R)-2-[[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-4a-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-methylbutanoic acid
CID 69122235
(4aS,7S,7aR,12bS)-3-methyl-7-(propan-2-ylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 140898045
tert-butyl (2S,3S)-2-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-4a-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-methylpentanoate
CID 69122177
(2S)-2-[[(4R,4aS,7S,7aR,12bS)-9-hydroxy-4a-methoxy-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-phenylpropanoic acid
CID 11145015
tert-butyl (NE)-N-[[(4aS,7R,7aR,12bS)-7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 22771042
2-[2-[[(4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]-N-(aminomethyl)acetamide
CID 118604730

Frequently Asked Questions

What is the IUPAC name of 2-[[(4aS,7R,7aR,12bS)-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[(4aS,7R,7aR,12bS)-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-4-methylsulfanylbutanoic acid (CID 59808742) is 2-[[(4aS,7R,7aR,12bS)-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[(4aS,7R,7aR,12bS)-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[(4aS,7R,7aR,12bS)-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-4-methylsulfanylbutanoic acid is CO[C@@]12CC[C@@H](NC(CCSC)C(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)C2C5.
What is the InChIKey of 2-[[(4aS,7R,7aR,12bS)-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is QQEXTNMRWYYXNY-FXEWVFQCSA-N. The full InChI is InChI=1S/C23H32N2O5S/c1-25-10-9-22-18-13-4-5-16(26)19(18)30-20(22)14(24-15(21(27)28)7-11-31-3)6-8-23(22,29-2)17(25)12-13/h4-5,14-15,17,20,24,26H,6-12H2,1-3H3,(H,27,28)/t14-,15?,17?,20+,22+,23-/m1/s1.
What are the key properties of 2-[[(4aS,7R,7aR,12bS)-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-4-methylsulfanylbutanoic acid?
2-[[(4aS,7R,7aR,12bS)-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 448.59 g/mol, XLogP of 1.99, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4aS,7R,7aR,12bS)-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 59808742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).