methyl (2S)-2-[[2-[(1S,4aR,8aS)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoate

C30H37N3O6 — CID 129428014

IUPACmethyl (2S)-2-[[2-[(1S,4aR,8aS)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CC[C@]2(O)CCCC[C@H]2[C@H]1c1ccc(O)c(OC)c1
InChIInChI=1S/C30H37N3O6/c1-38-26-16-19(10-11-25(26)34)28-22-8-5-6-12-30(22,37)13-14-33(28)18-27(35)32-24(29(36)39-2)15-20-17-31-23-9-4-3-7-21(20)23/h3-4,7,9-11,16-17,22,24,28,31,34,37H,5-6,8,12-15,18H2,1-2H3,(H,32,35)/t22-,24-,28+,30+/m0/s1
InChIKeyGTSHSTJFTSYFBU-XQBMNTQMSA-N
MW535.64 g/mol
LogP3.45
Rot. Bonds8

About methyl (2S)-2-[[2-[(1S,4aR,8aS)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoate

methyl (2S)-2-[[2-[(1S,4aR,8aS)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 129428014) has the molecular formula C30H37N3O6 and a molecular weight of 535.64 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[(1S,4aR,8aS)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[(1S,4aR,8aS)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoate
PubChem CID129428014
Molecular FormulaC30H37N3O6
Molecular Weight535.64 g/mol
Exact Mass535.27
IUPAC Namemethyl (2S)-2-[[2-[(1S,4aR,8aS)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CC[C@]2(O)CCCC[C@H]2[C@H]1c1ccc(O)c(OC)c1
InChIInChI=1S/C30H37N3O6/c1-38-26-16-19(10-11-25(26)34)28-22-8-5-6-12-30(22,37)13-14-33(28)18-27(35)32-24(29(36)39-2)15-20-17-31-23-9-4-3-7-21(20)23/h3-4,7,9-11,16-17,22,24,28,31,34,37H,5-6,8,12-15,18H2,1-2H3,(H,32,35)/t22-,24-,28+,30+/m0/s1
InChIKeyGTSHSTJFTSYFBU-XQBMNTQMSA-N
XLogP3.45
TPSA124.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.64
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-2-[[2-[(1S,4aR,8aS)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoate with MolForge

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Related Compounds

2-[(1R,4aR,8aR)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-phenylacetamide
CID 6573677
2-[(1S,4aS,8aR)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-benzylacetamide
CID 51704770
methyl 2-[[2-(4-cyclohexyloxypiperidin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 86873968
2-[(1R,4aR,8aR)-1-(3,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetamide
CID 6569658
(1R,4aS,8aS)-2-[(2-fluorophenyl)methyl]-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 665881
N-butyl-2-[(1R)-1-(3,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetamide
CID 127254092
methyl 3-(1H-indol-3-yl)-2-[[2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]propanoate
CID 46483614
methyl (2R)-2-[[2-(cyclohexanecarbonylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 18105767
(1S,4aS,8aR)-2-[(4-chlorophenyl)methyl]-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 7353967
2-[(1R,4aS,8aR)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-methoxyphenyl)acetamide
CID 6569001
[(1R,4aR,8aR)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(2-methoxyphenyl)methanone
CID 51422361
2-[(1S,4aR,8aR)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-chlorophenyl)acetamide
CID 6358247

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[(1S,4aR,8aS)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of methyl (2S)-2-[[2-[(1S,4aR,8aS)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoate (CID 129428014) is methyl (2S)-2-[[2-[(1S,4aR,8aS)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[(1S,4aR,8aS)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for methyl (2S)-2-[[2-[(1S,4aR,8aS)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoate is COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CC[C@]2(O)CCCC[C@H]2[C@H]1c1ccc(O)c(OC)c1.
What is the InChIKey of methyl (2S)-2-[[2-[(1S,4aR,8aS)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is GTSHSTJFTSYFBU-XQBMNTQMSA-N. The full InChI is InChI=1S/C30H37N3O6/c1-38-26-16-19(10-11-25(26)34)28-22-8-5-6-12-30(22,37)13-14-33(28)18-27(35)32-24(29(36)39-2)15-20-17-31-23-9-4-3-7-21(20)23/h3-4,7,9-11,16-17,22,24,28,31,34,37H,5-6,8,12-15,18H2,1-2H3,(H,32,35)/t22-,24-,28+,30+/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[(1S,4aR,8aS)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoate?
methyl (2S)-2-[[2-[(1S,4aR,8aS)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 535.64 g/mol, XLogP of 3.45, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[(1S,4aR,8aS)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 129428014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).