(2S)-2-[[(4R,4aS,7S,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]-4-amino-4-oxobutanoic acid

C22H29N3O6 — CID 69122105

IUPAC(2S)-2-[[(4R,4aS,7S,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]-4-amino-4-oxobutanoic acid
SMILESCO[C@@]12CC[C@H](N[C@@H](CC(N)=O)C(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIInChI=1S/C22H29N3O6/c1-25-8-7-21-17-11-3-4-14(26)18(17)31-19(21)12(24-13(20(28)29)10-16(23)27)5-6-22(21,30-2)15(25)9-11/h3-4,12-13,15,19,24,26H,5-10H2,1-2H3,(H2,23,27)(H,28,29)/t12-,13-,15+,19-,21-,22+/m0/s1
InChIKeyVJFNAJWMIIUIKO-OXNBKUEFSA-N
MW431.49 g/mol
LogP0.12
Rot. Bonds6

About (2S)-2-[[(4R,4aS,7S,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]-4-amino-4-oxobutanoic acid

(2S)-2-[[(4R,4aS,7S,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]-4-amino-4-oxobutanoic acid (PubChem CID 69122105) has the molecular formula C22H29N3O6 and a molecular weight of 431.49 g/mol. Its IUPAC name is (2S)-2-[[(4R,4aS,7S,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]-4-amino-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(4R,4aS,7S,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]-4-amino-4-oxobutanoic acid
PubChem CID69122105
Molecular FormulaC22H29N3O6
Molecular Weight431.49 g/mol
Exact Mass431.21
IUPAC Name(2S)-2-[[(4R,4aS,7S,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]-4-amino-4-oxobutanoic acid
SMILESCO[C@@]12CC[C@H](N[C@@H](CC(N)=O)C(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIInChI=1S/C22H29N3O6/c1-25-8-7-21-17-11-3-4-14(26)18(17)31-19(21)12(24-13(20(28)29)10-16(23)27)5-6-22(21,30-2)15(25)9-11/h3-4,12-13,15,19,24,26H,5-10H2,1-2H3,(H2,23,27)(H,28,29)/t12-,13-,15+,19-,21-,22+/m0/s1
InChIKeyVJFNAJWMIIUIKO-OXNBKUEFSA-N
XLogP0.12
TPSA134.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 50.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[(4R,4aS,7S,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]-4-amino-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4R,4aS,7S,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]-4-amino-4-oxobutanoic acid?
The IUPAC name of (2S)-2-[[(4R,4aS,7S,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]-4-amino-4-oxobutanoic acid (CID 69122105) is (2S)-2-[[(4R,4aS,7S,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]-4-amino-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-[[(4R,4aS,7S,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]-4-amino-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-[[(4R,4aS,7S,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]-4-amino-4-oxobutanoic acid is CO[C@@]12CC[C@H](N[C@@H](CC(N)=O)C(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5.
What is the InChIKey of (2S)-2-[[(4R,4aS,7S,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]-4-amino-4-oxobutanoic acid?
The InChIKey is VJFNAJWMIIUIKO-OXNBKUEFSA-N. The full InChI is InChI=1S/C22H29N3O6/c1-25-8-7-21-17-11-3-4-14(26)18(17)31-19(21)12(24-13(20(28)29)10-16(23)27)5-6-22(21,30-2)15(25)9-11/h3-4,12-13,15,19,24,26H,5-10H2,1-2H3,(H2,23,27)(H,28,29)/t12-,13-,15+,19-,21-,22+/m0/s1.
What are the key properties of (2S)-2-[[(4R,4aS,7S,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]-4-amino-4-oxobutanoic acid?
(2S)-2-[[(4R,4aS,7S,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]-4-amino-4-oxobutanoic acid has a molecular weight of 431.49 g/mol, XLogP of 0.12, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(4R,4aS,7S,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]-4-amino-4-oxobutanoic acid is sourced from PubChem (CID 69122105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).