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

C28H42N2O5 — CID 69122325

IUPACtert-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
SMILESCO[C@@]12CCC(N[C@@H](CC(C)C)C(=O)OC(C)(C)C)C3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIInChI=1S/C28H42N2O5/c1-16(2)14-19(25(32)35-26(3,4)5)29-18-10-11-28(33-7)21-15-17-8-9-20(31)23-22(17)27(28,24(18)34-23)12-13-30(21)6/h8-9,16,18-19,21,24,29,31H,10-15H2,1-7H3/t18?,19-,21+,24?,27-,28+/m0/s1
InChIKeySQWCUVVMBXOXTF-QVVZUEQASA-N
MW486.65 g/mol
LogP3.54
Rot. Bonds6

About 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

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 (PubChem CID 69122325) has the molecular formula C28H42N2O5 and a molecular weight of 486.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID69122325
Molecular FormulaC28H42N2O5
Molecular Weight486.65 g/mol
Exact Mass486.31
IUPAC Nametert-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
SMILESCO[C@@]12CCC(N[C@@H](CC(C)C)C(=O)OC(C)(C)C)C3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIInChI=1S/C28H42N2O5/c1-16(2)14-19(25(32)35-26(3,4)5)29-18-10-11-28(33-7)21-15-17-8-9-20(31)23-22(17)27(28,24(18)34-23)12-13-30(21)6/h8-9,16,18-19,21,24,29,31H,10-15H2,1-7H3/t18?,19-,21+,24?,27-,28+/m0/s1
InChIKeySQWCUVVMBXOXTF-QVVZUEQASA-N
XLogP3.54
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.65
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 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

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
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,3S)-2-[[(4R,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-methylpentanoate
CID 69122412
(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
(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
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,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
tert-butyl 2-[[(4aS,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-methylbutanoate
CID 59808684
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CO[C@@]12CCC(N[C@@H](CC(C)C)C(=O)OC(C)(C)C)C3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5.
What is the InChIKey of 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?
The InChIKey is SQWCUVVMBXOXTF-QVVZUEQASA-N. The full InChI is InChI=1S/C28H42N2O5/c1-16(2)14-19(25(32)35-26(3,4)5)29-18-10-11-28(33-7)21-15-17-8-9-20(31)23-22(17)27(28,24(18)34-23)12-13-30(21)6/h8-9,16,18-19,21,24,29,31H,10-15H2,1-7H3/t18?,19-,21+,24?,27-,28+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 486.65 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69122325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).