ditert-butyl 2-[[(4R,4aR,12bS)-9-hydroxy-10-(hydroxymethyl)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]pentanedioate

C31H46N2O7 — CID 91262517

IUPACditert-butyl 2-[[(4R,4aR,12bS)-9-hydroxy-10-(hydroxymethyl)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]pentanedioate
SMILESCN1CC[C@]23c4c5cc(CO)c(O)c4OC2C(NC(CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC[C@H]3[C@H]1C5
InChIInChI=1S/C31H46N2O7/c1-29(2,3)39-23(35)11-10-21(28(37)40-30(4,5)6)32-20-9-8-19-22-15-17-14-18(16-34)25(36)26-24(17)31(19,27(20)38-26)12-13-33(22)7/h14,19-22,27,32,34,36H,8-13,15-16H2,1-7H3/t19-,20?,21?,22+,27?,31-/m0/s1
InChIKeyRUPFLKPMNGJEPR-JEQNTJMDSA-N
MW558.72 g/mol
LogP3.34
Rot. Bonds7

About ditert-butyl 2-[[(4R,4aR,12bS)-9-hydroxy-10-(hydroxymethyl)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]pentanedioate

ditert-butyl 2-[[(4R,4aR,12bS)-9-hydroxy-10-(hydroxymethyl)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]pentanedioate (PubChem CID 91262517) has the molecular formula C31H46N2O7 and a molecular weight of 558.72 g/mol. Its IUPAC name is ditert-butyl 2-[[(4R,4aR,12bS)-9-hydroxy-10-(hydroxymethyl)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]pentanedioate.

Molecular Properties

Compound Nameditert-butyl 2-[[(4R,4aR,12bS)-9-hydroxy-10-(hydroxymethyl)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]pentanedioate
PubChem CID91262517
Molecular FormulaC31H46N2O7
Molecular Weight558.72 g/mol
Exact Mass558.33
IUPAC Nameditert-butyl 2-[[(4R,4aR,12bS)-9-hydroxy-10-(hydroxymethyl)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]pentanedioate
SMILESCN1CC[C@]23c4c5cc(CO)c(O)c4OC2C(NC(CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC[C@H]3[C@H]1C5
InChIInChI=1S/C31H46N2O7/c1-29(2,3)39-23(35)11-10-21(28(37)40-30(4,5)6)32-20-9-8-19-22-15-17-14-18(16-34)25(36)26-24(17)31(19,27(20)38-26)12-13-33(22)7/h14,19-22,27,32,34,36H,8-13,15-16H2,1-7H3/t19-,20?,21?,22+,27?,31-/m0/s1
InChIKeyRUPFLKPMNGJEPR-JEQNTJMDSA-N
XLogP3.34
TPSA117.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.72
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze ditert-butyl 2-[[(4R,4aR,12bS)-9-hydroxy-10-(hydroxymethyl)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]pentanedioate 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,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
(3R)-3-[[(12bR)-9-(hydroxymethyl)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-1-hydroxybutan-2-one
CID 58111622
ditert-butyl (2S)-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]butanedioate
CID 91094243
(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]pentanethioic S-acid
CID 87704983
(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
tert-butyl 2-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-methoxyamino]acetate
CID 87618429
tert-butyl 3-[2-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-methoxyamino]phenyl]propanoate
CID 87761220
tert-butyl 3-[(4R,7S,7aR,12bS)-7-acetamido-9-hydroxy-3,4,12-trimethyl-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinolin-11-yl]propanoate
CID 130178211
tert-butyl (2S)-2-[[4-[[(4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoate
CID 59571304
2-[[(4S,4aS,7aS,12bR)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]ethanol
CID 126538600
(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

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[[(4R,4aR,12bS)-9-hydroxy-10-(hydroxymethyl)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]pentanedioate?
The IUPAC name of ditert-butyl 2-[[(4R,4aR,12bS)-9-hydroxy-10-(hydroxymethyl)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]pentanedioate (CID 91262517) is ditert-butyl 2-[[(4R,4aR,12bS)-9-hydroxy-10-(hydroxymethyl)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]pentanedioate.
What is the SMILES notation for ditert-butyl 2-[[(4R,4aR,12bS)-9-hydroxy-10-(hydroxymethyl)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]pentanedioate?
The canonical SMILES for ditert-butyl 2-[[(4R,4aR,12bS)-9-hydroxy-10-(hydroxymethyl)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]pentanedioate is CN1CC[C@]23c4c5cc(CO)c(O)c4OC2C(NC(CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC[C@H]3[C@H]1C5.
What is the InChIKey of ditert-butyl 2-[[(4R,4aR,12bS)-9-hydroxy-10-(hydroxymethyl)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]pentanedioate?
The InChIKey is RUPFLKPMNGJEPR-JEQNTJMDSA-N. The full InChI is InChI=1S/C31H46N2O7/c1-29(2,3)39-23(35)11-10-21(28(37)40-30(4,5)6)32-20-9-8-19-22-15-17-14-18(16-34)25(36)26-24(17)31(19,27(20)38-26)12-13-33(22)7/h14,19-22,27,32,34,36H,8-13,15-16H2,1-7H3/t19-,20?,21?,22+,27?,31-/m0/s1.
What are the key properties of ditert-butyl 2-[[(4R,4aR,12bS)-9-hydroxy-10-(hydroxymethyl)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]pentanedioate?
ditert-butyl 2-[[(4R,4aR,12bS)-9-hydroxy-10-(hydroxymethyl)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]pentanedioate has a molecular weight of 558.72 g/mol, XLogP of 3.34, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[[(4R,4aR,12bS)-9-hydroxy-10-(hydroxymethyl)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]pentanedioate is sourced from PubChem (CID 91262517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).