(2S)-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]-6-aminohexanoic acid

C24H35N3O5 — CID 69122070

IUPAC(2S)-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]-6-aminohexanoic acid
SMILESCO[C@@]12CC[C@@H](N[C@@H](CCCCN)C(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIInChI=1S/C24H35N3O5/c1-27-12-10-23-19-14-6-7-17(28)20(19)32-21(23)15(8-9-24(23,31-2)18(27)13-14)26-16(22(29)30)5-3-4-11-25/h6-7,15-16,18,21,26,28H,3-5,8-13,25H2,1-2H3,(H,29,30)/t15-,16+,18-,21+,23+,24-/m1/s1
InChIKeyNKIQDONKAOALDB-FDDRLWOQSA-N
MW445.56 g/mol
LogP1.37
Rot. Bonds8

About (2S)-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]-6-aminohexanoic acid

(2S)-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]-6-aminohexanoic acid (PubChem CID 69122070) has the molecular formula C24H35N3O5 and a molecular weight of 445.56 g/mol. Its IUPAC name is (2S)-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]-6-aminohexanoic acid.

Molecular Properties

Compound Name(2S)-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]-6-aminohexanoic acid
PubChem CID69122070
Molecular FormulaC24H35N3O5
Molecular Weight445.56 g/mol
Exact Mass445.26
IUPAC Name(2S)-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]-6-aminohexanoic acid
SMILESCO[C@@]12CC[C@@H](N[C@@H](CCCCN)C(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIInChI=1S/C24H35N3O5/c1-27-12-10-23-19-14-6-7-17(28)20(19)32-21(23)15(8-9-24(23,31-2)18(27)13-14)26-16(22(29)30)5-3-4-11-25/h6-7,15-16,18,21,26,28H,3-5,8-13,25H2,1-2H3,(H,29,30)/t15-,16+,18-,21+,23+,24-/m1/s1
InChIKeyNKIQDONKAOALDB-FDDRLWOQSA-N
XLogP1.37
TPSA117.28 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-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]-6-aminohexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-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]-6-aminohexanoic acid?
The IUPAC name of (2S)-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]-6-aminohexanoic acid (CID 69122070) is (2S)-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]-6-aminohexanoic acid.
What is the SMILES notation for (2S)-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]-6-aminohexanoic acid?
The canonical SMILES for (2S)-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]-6-aminohexanoic acid is CO[C@@]12CC[C@@H](N[C@@H](CCCCN)C(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5.
What is the InChIKey of (2S)-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]-6-aminohexanoic acid?
The InChIKey is NKIQDONKAOALDB-FDDRLWOQSA-N. The full InChI is InChI=1S/C24H35N3O5/c1-27-12-10-23-19-14-6-7-17(28)20(19)32-21(23)15(8-9-24(23,31-2)18(27)13-14)26-16(22(29)30)5-3-4-11-25/h6-7,15-16,18,21,26,28H,3-5,8-13,25H2,1-2H3,(H,29,30)/t15-,16+,18-,21+,23+,24-/m1/s1.
What are the key properties of (2S)-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]-6-aminohexanoic acid?
(2S)-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]-6-aminohexanoic acid has a molecular weight of 445.56 g/mol, XLogP of 1.37, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-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]-6-aminohexanoic acid is sourced from PubChem (CID 69122070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).