[(2S)-1-[[(4S,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] 2-amino-3-phenylpropanoate

C29H32N2O7 — CID 140789056

IUPAC[(2S)-1-[[(4S,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] 2-amino-3-phenylpropanoate
SMILESC[C@H](OC(=O)C(N)Cc1ccccc1)C(=O)OC1=CC[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5
InChIInChI=1S/C29H32N2O7/c1-16(36-27(34)19(30)14-17-6-4-3-5-7-17)26(33)37-21-10-11-29(35)22-15-18-8-9-20(32)24-23(18)28(29,25(21)38-24)12-13-31(22)2/h3-10,16,19,22,25,32,35H,11-15,30H2,1-2H3/t16-,19?,22-,25-,28-,29+/m0/s1
InChIKeySARNOWWUPPCINA-PSOFGFRNSA-N
MW520.58 g/mol
LogP1.71
Rot. Bonds6

About [(2S)-1-[[(4S,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] 2-amino-3-phenylpropanoate

[(2S)-1-[[(4S,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] 2-amino-3-phenylpropanoate (PubChem CID 140789056) has the molecular formula C29H32N2O7 and a molecular weight of 520.58 g/mol. Its IUPAC name is [(2S)-1-[[(4S,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] 2-amino-3-phenylpropanoate.

Molecular Properties

Compound Name[(2S)-1-[[(4S,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] 2-amino-3-phenylpropanoate
PubChem CID140789056
Molecular FormulaC29H32N2O7
Molecular Weight520.58 g/mol
Exact Mass520.22
IUPAC Name[(2S)-1-[[(4S,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] 2-amino-3-phenylpropanoate
SMILESC[C@H](OC(=O)C(N)Cc1ccccc1)C(=O)OC1=CC[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5
InChIInChI=1S/C29H32N2O7/c1-16(36-27(34)19(30)14-17-6-4-3-5-7-17)26(33)37-21-10-11-29(35)22-15-18-8-9-20(32)24-23(18)28(29,25(21)38-24)12-13-31(22)2/h3-10,16,19,22,25,32,35H,11-15,30H2,1-2H3/t16-,19?,22-,25-,28-,29+/m0/s1
InChIKeySARNOWWUPPCINA-PSOFGFRNSA-N
XLogP1.71
TPSA131.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.58
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(2S)-1-[[(4S,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] 2-amino-3-phenylpropanoate 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)-1-[[(4R,4aS,7aR)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (2S)-2-acetyloxypropanoate
CID 129184819
[(2S)-1-[[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (2S)-2-phenylpropanoate
CID 129175337
(4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) 2-(3-aminopropanoyloxy)propanoate
CID 122670338
(2R,3R)-4-[(2S)-1-[[(4S,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-2,3-dihydroxy-4-oxobutanoic acid
CID 140789219
(3S)-4-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-3-hydroxy-4-oxobutanoic acid;methane
CID 158426003
[(1S)-2-[[(4S,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] 2-acetyloxypropanoate
CID 140789290
[(4S,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-hydroxy-2-phenylacetate;hydrochloride
CID 140789496
(2S)-2-[(2S,3S)-4-[[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2,3-diacetyloxy-4-oxobutanoyl]oxypropanoic acid
CID 129200143
(2R,3R)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-acetyloxy-3-methyl-4-oxobutanoic acid
CID 122682121
(2S)-4-[(2S)-1-[[(4S,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-2-acetyloxy-4-oxobutanoic acid
CID 140789143
5-[[1-[1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]amino]-4-amino-5-oxopentanoic acid
CID 122671182
1-O-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] 4-O-tert-butyl butanedioate
CID 129177209

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(4S,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] 2-amino-3-phenylpropanoate?
The IUPAC name of [(2S)-1-[[(4S,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] 2-amino-3-phenylpropanoate (CID 140789056) is [(2S)-1-[[(4S,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] 2-amino-3-phenylpropanoate.
What is the SMILES notation for [(2S)-1-[[(4S,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] 2-amino-3-phenylpropanoate?
The canonical SMILES for [(2S)-1-[[(4S,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] 2-amino-3-phenylpropanoate is C[C@H](OC(=O)C(N)Cc1ccccc1)C(=O)OC1=CC[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5.
What is the InChIKey of [(2S)-1-[[(4S,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] 2-amino-3-phenylpropanoate?
The InChIKey is SARNOWWUPPCINA-PSOFGFRNSA-N. The full InChI is InChI=1S/C29H32N2O7/c1-16(36-27(34)19(30)14-17-6-4-3-5-7-17)26(33)37-21-10-11-29(35)22-15-18-8-9-20(32)24-23(18)28(29,25(21)38-24)12-13-31(22)2/h3-10,16,19,22,25,32,35H,11-15,30H2,1-2H3/t16-,19?,22-,25-,28-,29+/m0/s1.
What are the key properties of [(2S)-1-[[(4S,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] 2-amino-3-phenylpropanoate?
[(2S)-1-[[(4S,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] 2-amino-3-phenylpropanoate has a molecular weight of 520.58 g/mol, XLogP of 1.71, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(4S,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] 2-amino-3-phenylpropanoate is sourced from PubChem (CID 140789056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).