(2R)-2-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-11-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-methylbutanoic acid

C23H32N2O5 — CID 69272255

IUPAC(2R)-2-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-11-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-methylbutanoic acid
SMILESCOc1cc(O)c2c3c1C[C@@H]1[C@@H]4CC[C@H](N[C@@H](C(=O)O)C(C)C)[C@H](O2)[C@]34CCN1C
InChIInChI=1S/C23H32N2O5/c1-11(2)19(22(27)28)24-14-6-5-13-15-9-12-17(29-4)10-16(26)20-18(12)23(13,21(14)30-20)7-8-25(15)3/h10-11,13-15,19,21,24,26H,5-9H2,1-4H3,(H,27,28)/t13-,14-,15+,19+,21-,23-/m0/s1
InChIKeyQPOFRCYSXPSMNV-IFYGDPNISA-N
MW416.52 g/mol
LogP2.14
Rot. Bonds5

About (2R)-2-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-11-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-methylbutanoic acid

(2R)-2-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-11-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-methylbutanoic acid (PubChem CID 69272255) has the molecular formula C23H32N2O5 and a molecular weight of 416.52 g/mol. Its IUPAC name is (2R)-2-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-11-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-11-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-methylbutanoic acid
PubChem CID69272255
Molecular FormulaC23H32N2O5
Molecular Weight416.52 g/mol
Exact Mass416.23
IUPAC Name(2R)-2-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-11-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-methylbutanoic acid
SMILESCOc1cc(O)c2c3c1C[C@@H]1[C@@H]4CC[C@H](N[C@@H](C(=O)O)C(C)C)[C@H](O2)[C@]34CCN1C
InChIInChI=1S/C23H32N2O5/c1-11(2)19(22(27)28)24-14-6-5-13-15-9-12-17(29-4)10-16(26)20-18(12)23(13,21(14)30-20)7-8-25(15)3/h10-11,13-15,19,21,24,26H,5-9H2,1-4H3,(H,27,28)/t13-,14-,15+,19+,21-,23-/m0/s1
InChIKeyQPOFRCYSXPSMNV-IFYGDPNISA-N
XLogP2.14
TPSA91.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-11-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-methylbutanoic 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,3R)-2-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-11-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-hydroxybutanoic acid;dihydrochloride
CID 69122049
(2S)-2-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-11-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-hydroxypropanoic acid;dihydrochloride
CID 69122337
(2S)-2-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-11-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanedioic acid
CID 69122136
(2S)-2-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-11-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]pentanethioic S-acid
CID 87704983
tert-butyl (2S)-2-[[(4R,4aR,7R,7aR,12bS)-9-hydroxy-11-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-4-amino-4-oxobutanoate
CID 69122980
(2S)-2-[[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-4-methylpentanoic acid
CID 69122262
(2S)-2-[[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]pentanedioic acid;dihydrochloride
CID 69122409
3-[[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]propanoic acid
CID 69122528
(2R)-2-[[(4R,4aR,7R,7aR,12bS)-9-hydroxy-3-[(2-methoxycyclopropyl)methyl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-methylbutanoic acid
CID 91600157
4-[[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanoic acid;dihydrochloride
CID 69122966
(7-acetamido-3,11-dimethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl) acetate
CID 123544213
(4R,4aR,7R,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;2,3-dihydroxybutanedioic acid
CID 20833261

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-11-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-11-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-methylbutanoic acid (CID 69272255) is (2R)-2-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-11-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-11-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-11-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-methylbutanoic acid is COc1cc(O)c2c3c1C[C@@H]1[C@@H]4CC[C@H](N[C@@H](C(=O)O)C(C)C)[C@H](O2)[C@]34CCN1C.
What is the InChIKey of (2R)-2-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-11-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-methylbutanoic acid?
The InChIKey is QPOFRCYSXPSMNV-IFYGDPNISA-N. The full InChI is InChI=1S/C23H32N2O5/c1-11(2)19(22(27)28)24-14-6-5-13-15-9-12-17(29-4)10-16(26)20-18(12)23(13,21(14)30-20)7-8-25(15)3/h10-11,13-15,19,21,24,26H,5-9H2,1-4H3,(H,27,28)/t13-,14-,15+,19+,21-,23-/m0/s1.
What are the key properties of (2R)-2-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-11-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-methylbutanoic acid?
(2R)-2-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-11-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-methylbutanoic acid has a molecular weight of 416.52 g/mol, XLogP of 2.14, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-11-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 69272255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).