[(2S)-1-[(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-1-oxopropan-2-yl] (2S)-2-acetamido-6-aminohexanoate

C31H41N3O10 — CID 122671707

About [(2S)-1-[(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-1-oxopropan-2-yl] (2S)-2-acetamido-6-aminohexanoate

[(2S)-1-[(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-1-oxopropan-2-yl] (2S)-2-acetamido-6-aminohexanoate (PubChem CID 122671707) has the molecular formula C31H41N3O10 and a molecular weight of 615.68 g/mol. Its IUPAC name is [(2S)-1-[(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-1-oxopropan-2-yl] (2S)-2-acetamido-6-aminohexanoate.

Molecular Properties

• Compound Name: [(2S)-1-[(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-1-oxopropan-2-yl] (2S)-2-acetamido-6-aminohexanoate
• PubChem CID: 122671707
• Molecular Formula: C31H41N3O10
• Molecular Weight: 615.68 g/mol
• Exact Mass: 615.28
• IUPAC Name: [(2S)-1-[(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-1-oxopropan-2-yl] (2S)-2-acetamido-6-aminohexanoate
• SMILES: CC(=O)N[C@@H](CCCCN)C(=O)O[C@@H](C)C(=O)O[C@@H](C)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5
• InChI: InChI=1S/C31H41N3O10/c1-16(42-29(39)20(33-18(3)35)7-5-6-13-32)27(37)41-17(2)28(38)43-22-10-11-31(40)23-15-19-8-9-21(36)25-24(19)30(31,26(22)44-25)12-14-34(23)4/h8-10,16-17,20,23,26,36,40H,5-7,11-15,32H2,1-4H3,(H,33,35)/t16-,17-,20-,23+,26-,30-,31+/m0/s1
• InChIKey: CQKXBJHWMKACJA-XNRHVGCBSA-N
• XLogP: 0.71
• TPSA: 186.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.68
LogP ≤ 5	0.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(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-1-oxopropan-2-yl] (2S)-2-acetamido-6-aminohexanoate?

The IUPAC name of [(2S)-1-[(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-1-oxopropan-2-yl] (2S)-2-acetamido-6-aminohexanoate (CID 122671707) is [(2S)-1-[(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-1-oxopropan-2-yl] (2S)-2-acetamido-6-aminohexanoate.

What is the SMILES notation for [(2S)-1-[(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-1-oxopropan-2-yl] (2S)-2-acetamido-6-aminohexanoate?

The canonical SMILES for [(2S)-1-[(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-1-oxopropan-2-yl] (2S)-2-acetamido-6-aminohexanoate is CC(=O)N[C@@H](CCCCN)C(=O)O[C@@H](C)C(=O)O[C@@H](C)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-[(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-1-oxopropan-2-yl] (2S)-2-acetamido-6-aminohexanoate?

The InChIKey is CQKXBJHWMKACJA-XNRHVGCBSA-N. The full InChI is InChI=1S/C31H41N3O10/c1-16(42-29(39)20(33-18(3)35)7-5-6-13-32)27(37)41-17(2)28(38)43-22-10-11-31(40)23-15-19-8-9-21(36)25-24(19)30(31,26(22)44-25)12-14-34(23)4/h8-10,16-17,20,23,26,36,40H,5-7,11-15,32H2,1-4H3,(H,33,35)/t16-,17-,20-,23+,26-,30-,31+/m0/s1.

What are the key properties of [(2S)-1-[(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-1-oxopropan-2-yl] (2S)-2-acetamido-6-aminohexanoate?

[(2S)-1-[(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-1-oxopropan-2-yl] (2S)-2-acetamido-6-aminohexanoate has a molecular weight of 615.68 g/mol, XLogP of 0.71, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(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-1-oxopropan-2-yl] (2S)-2-acetamido-6-aminohexanoate is sourced from PubChem (CID 122671707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).