tert-butyl (2R)-2-[[(4R,4aS,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]-3-methylbutanoate

C26H38N2O5 — CID 69122076

IUPACtert-butyl (2R)-2-[[(4R,4aS,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]-3-methylbutanoate
SMILESCC(C)[C@@H](NC1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)C1O5)C(=O)OC(C)(C)C
InChIInChI=1S/C26H38N2O5/c1-14(2)20(23(30)33-24(3,4)5)27-16-9-10-26(31)18-13-15-7-8-17(29)21-19(15)25(26,22(16)32-21)11-12-28(18)6/h7-8,14,16,18,20,22,27,29,31H,9-13H2,1-6H3/t16?,18-,20-,22?,25+,26-/m1/s1
InChIKeyRSUJJPZFMRPOQC-CSLSYGEKSA-N
MW458.60 g/mol
LogP2.50
Rot. Bonds4

About tert-butyl (2R)-2-[[(4R,4aS,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]-3-methylbutanoate

tert-butyl (2R)-2-[[(4R,4aS,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]-3-methylbutanoate (PubChem CID 69122076) has the molecular formula C26H38N2O5 and a molecular weight of 458.60 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[(4R,4aS,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]-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[(4R,4aS,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]-3-methylbutanoate
PubChem CID69122076
Molecular FormulaC26H38N2O5
Molecular Weight458.60 g/mol
Exact Mass458.28
IUPAC Nametert-butyl (2R)-2-[[(4R,4aS,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]-3-methylbutanoate
SMILESCC(C)[C@@H](NC1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)C1O5)C(=O)OC(C)(C)C
InChIInChI=1S/C26H38N2O5/c1-14(2)20(23(30)33-24(3,4)5)27-16-9-10-26(31)18-13-15-7-8-17(29)21-19(15)25(26,22(16)32-21)11-12-28(18)6/h7-8,14,16,18,20,22,27,29,31H,9-13H2,1-6H3/t16?,18-,20-,22?,25+,26-/m1/s1
InChIKeyRSUJJPZFMRPOQC-CSLSYGEKSA-N
XLogP2.50
TPSA91.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2R)-2-[[(4R,4aS,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]-3-methylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

(4aS,7aR)-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 146231490
(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)-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
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
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
(4aS,7aR)-7-amino-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 145145877
(4R,4aS,7S,7aR,12bS)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 5463858
3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 627484
(4aS,7R,7aR,12bS)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 44552759
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)-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 tert-butyl (2R)-2-[[(4R,4aS,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]-3-methylbutanoate?
The IUPAC name of tert-butyl (2R)-2-[[(4R,4aS,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]-3-methylbutanoate (CID 69122076) is tert-butyl (2R)-2-[[(4R,4aS,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]-3-methylbutanoate.
What is the SMILES notation for tert-butyl (2R)-2-[[(4R,4aS,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]-3-methylbutanoate?
The canonical SMILES for tert-butyl (2R)-2-[[(4R,4aS,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]-3-methylbutanoate is CC(C)[C@@H](NC1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)C1O5)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-[[(4R,4aS,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]-3-methylbutanoate?
The InChIKey is RSUJJPZFMRPOQC-CSLSYGEKSA-N. The full InChI is InChI=1S/C26H38N2O5/c1-14(2)20(23(30)33-24(3,4)5)27-16-9-10-26(31)18-13-15-7-8-17(29)21-19(15)25(26,22(16)32-21)11-12-28(18)6/h7-8,14,16,18,20,22,27,29,31H,9-13H2,1-6H3/t16?,18-,20-,22?,25+,26-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[[(4R,4aS,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]-3-methylbutanoate?
tert-butyl (2R)-2-[[(4R,4aS,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]-3-methylbutanoate has a molecular weight of 458.60 g/mol, XLogP of 2.50, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[(4R,4aS,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]-3-methylbutanoate is sourced from PubChem (CID 69122076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).