(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

C27H30N2O5 — CID 11145015

IUPAC(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
SMILESCO[C@@]12C=C[C@H](N[C@@H](Cc3ccccc3)C(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIInChI=1S/C27H30N2O5/c1-29-13-12-26-22-17-8-9-20(30)23(22)34-24(26)18(10-11-27(26,33-2)21(29)15-17)28-19(25(31)32)14-16-6-4-3-5-7-16/h3-11,18-19,21,24,28,30H,12-15H2,1-2H3,(H,31,32)/t18-,19-,21+,24-,26-,27+/m0/s1
InChIKeyMWYCPANQVBYUAA-KTUZKFFASA-N
MW462.55 g/mol
LogP2.26
Rot. Bonds6

About (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

(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 (PubChem CID 11145015) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11145015
Molecular FormulaC27H30N2O5
Molecular Weight462.55 g/mol
Exact Mass462.22
IUPAC Name(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
SMILESCO[C@@]12C=C[C@H](N[C@@H](Cc3ccccc3)C(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIInChI=1S/C27H30N2O5/c1-29-13-12-26-22-17-8-9-20(30)23(22)34-24(26)18(10-11-27(26,33-2)21(29)15-17)28-19(25(31)32)14-16-6-4-3-5-7-16/h3-11,18-19,21,24,28,30H,12-15H2,1-2H3,(H,31,32)/t18-,19-,21+,24-,26-,27+/m0/s1
InChIKeyMWYCPANQVBYUAA-KTUZKFFASA-N
XLogP2.26
TPSA91.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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)-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
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]-5-amino-5-oxopentanoic acid
CID 59808685
(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
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
(2S)-2-[[(4R,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]-2-cyclohexylacetic acid
CID 162649638
(E)-1-[(1S,2S,9R,17S)-12-hydroxy-2-methoxy-7,18-dimethyl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-6-yl]-5-phenylpent-1-en-3-one
CID 25056220
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-amino-4-oxobutanoate
CID 69122145
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
ditert-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]butanedioate
CID 69122233
tert-butyl (2S)-2-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-phenylpropanoate
CID 140529399

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@@]12C=C[C@H](N[C@@H](Cc3ccccc3)C(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5.
What is the InChIKey of (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?
The InChIKey is MWYCPANQVBYUAA-KTUZKFFASA-N. The full InChI is InChI=1S/C27H30N2O5/c1-29-13-12-26-22-17-8-9-20(30)23(22)34-24(26)18(10-11-27(26,33-2)21(29)15-17)28-19(25(31)32)14-16-6-4-3-5-7-16/h3-11,18-19,21,24,28,30H,12-15H2,1-2H3,(H,31,32)/t18-,19-,21+,24-,26-,27+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 462.55 g/mol, XLogP of 2.26, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11145015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).