(2S)-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-[3-[[(2S)-6-amino-2-methylhexanoyl]amino]propanoyloxy]-4-oxobutanoic acid

C31H41N3O10 — CID 122681396

IUPAC(2S)-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-[3-[[(2S)-6-amino-2-methylhexanoyl]amino]propanoyloxy]-4-oxobutanoic acid
SMILESC[C@@H](CCCCN)C(=O)NCCC(=O)O[C@@H](CC(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5)C(=O)O
InChIInChI=1S/C31H41N3O10/c1-17(5-3-4-12-32)28(38)33-13-9-23(36)43-21(29(39)40)16-24(37)42-20-8-10-31(41)22-15-18-6-7-19(35)26-25(18)30(31,27(20)44-26)11-14-34(22)2/h6-8,17,21-22,27,35,41H,3-5,9-16,32H2,1-2H3,(H,33,38)(H,39,40)/t17-,21-,22+,27-,30-,31+/m0/s1
InChIKeyHYNAPQMGJODSKT-YEIKVEOUSA-N
MW615.68 g/mol
LogP0.87
Rot. Bonds13

About (2S)-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-[3-[[(2S)-6-amino-2-methylhexanoyl]amino]propanoyloxy]-4-oxobutanoic acid

(2S)-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-[3-[[(2S)-6-amino-2-methylhexanoyl]amino]propanoyloxy]-4-oxobutanoic acid (PubChem CID 122681396) has the molecular formula C31H41N3O10 and a molecular weight of 615.68 g/mol. Its IUPAC name is (2S)-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-[3-[[(2S)-6-amino-2-methylhexanoyl]amino]propanoyloxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-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-[3-[[(2S)-6-amino-2-methylhexanoyl]amino]propanoyloxy]-4-oxobutanoic acid
PubChem CID122681396
Molecular FormulaC31H41N3O10
Molecular Weight615.68 g/mol
Exact Mass615.28
IUPAC Name(2S)-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-[3-[[(2S)-6-amino-2-methylhexanoyl]amino]propanoyloxy]-4-oxobutanoic acid
SMILESC[C@@H](CCCCN)C(=O)NCCC(=O)O[C@@H](CC(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5)C(=O)O
InChIInChI=1S/C31H41N3O10/c1-17(5-3-4-12-32)28(38)33-13-9-23(36)43-21(29(39)40)16-24(37)42-20-8-10-31(41)22-15-18-6-7-19(35)26-25(18)30(31,27(20)44-26)11-14-34(22)2/h6-8,17,21-22,27,35,41H,3-5,9-16,32H2,1-2H3,(H,33,38)(H,39,40)/t17-,21-,22+,27-,30-,31+/m0/s1
InChIKeyHYNAPQMGJODSKT-YEIKVEOUSA-N
XLogP0.87
TPSA197.95 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.68
LogP ≤ 50.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-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-[3-[[(2S)-6-amino-2-methylhexanoyl]amino]propanoyloxy]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-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-[3-[[(2S)-6-amino-2-methylhexanoyl]amino]propanoyloxy]-4-oxobutanoic acid?
The IUPAC name of (2S)-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-[3-[[(2S)-6-amino-2-methylhexanoyl]amino]propanoyloxy]-4-oxobutanoic acid (CID 122681396) is (2S)-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-[3-[[(2S)-6-amino-2-methylhexanoyl]amino]propanoyloxy]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-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-[3-[[(2S)-6-amino-2-methylhexanoyl]amino]propanoyloxy]-4-oxobutanoic acid?
The canonical SMILES for (2S)-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-[3-[[(2S)-6-amino-2-methylhexanoyl]amino]propanoyloxy]-4-oxobutanoic acid is C[C@@H](CCCCN)C(=O)NCCC(=O)O[C@@H](CC(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5)C(=O)O.
What is the InChIKey of (2S)-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-[3-[[(2S)-6-amino-2-methylhexanoyl]amino]propanoyloxy]-4-oxobutanoic acid?
The InChIKey is HYNAPQMGJODSKT-YEIKVEOUSA-N. The full InChI is InChI=1S/C31H41N3O10/c1-17(5-3-4-12-32)28(38)33-13-9-23(36)43-21(29(39)40)16-24(37)42-20-8-10-31(41)22-15-18-6-7-19(35)26-25(18)30(31,27(20)44-26)11-14-34(22)2/h6-8,17,21-22,27,35,41H,3-5,9-16,32H2,1-2H3,(H,33,38)(H,39,40)/t17-,21-,22+,27-,30-,31+/m0/s1.
What are the key properties of (2S)-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-[3-[[(2S)-6-amino-2-methylhexanoyl]amino]propanoyloxy]-4-oxobutanoic acid?
(2S)-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-[3-[[(2S)-6-amino-2-methylhexanoyl]amino]propanoyloxy]-4-oxobutanoic acid has a molecular weight of 615.68 g/mol, XLogP of 0.87, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-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-[3-[[(2S)-6-amino-2-methylhexanoyl]amino]propanoyloxy]-4-oxobutanoic acid is sourced from PubChem (CID 122681396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).