2-[[[(3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]oxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-2,3-dimethylbutanoic acid

C31H52N3O8P — CID 174938202

About 2-[[[(3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]oxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-2,3-dimethylbutanoic acid

2-[[[(3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]oxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-2,3-dimethylbutanoic acid (PubChem CID 174938202) has the molecular formula C31H52N3O8P and a molecular weight of 625.74 g/mol. Its IUPAC name is 2-[[[(3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]oxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-2,3-dimethylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[[(3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]oxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-2,3-dimethylbutanoic acid
• PubChem CID: 174938202
• Molecular Formula: C31H52N3O8P
• Molecular Weight: 625.74 g/mol
• Exact Mass: 625.35
• IUPAC Name: 2-[[[(3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]oxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-2,3-dimethylbutanoic acid
• SMILES: COc1cc2c(cc1OC)[C@H]1CC(OP(=O)(N[C@@H](C)C(=O)OC(C)C)NC(C)(C(=O)O)C(C)C)[C@H](CC(C)C)CN1CC2
• InChI: InChI=1S/C31H52N3O8P/c1-18(2)13-23-17-34-12-11-22-14-27(39-9)28(40-10)15-24(22)25(34)16-26(23)42-43(38,32-21(7)29(35)41-20(5)6)33-31(8,19(3)4)30(36)37/h14-15,18-21,23,25-26H,11-13,16-17H2,1-10H3,(H,36,37)(H2,32,33,38)/t21-,23+,25+,26?,31?,43?/m0/s1
• InChIKey: MYJRKDRJSJPZIL-MXMONNMXSA-N
• XLogP: 5.18
• TPSA: 135.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.74
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[[(3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]oxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-2,3-dimethylbutanoic acid?

The IUPAC name of 2-[[[(3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]oxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-2,3-dimethylbutanoic acid (CID 174938202) is 2-[[[(3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]oxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-2,3-dimethylbutanoic acid.

What is the SMILES notation for 2-[[[(3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]oxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-2,3-dimethylbutanoic acid?

The canonical SMILES for 2-[[[(3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]oxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-2,3-dimethylbutanoic acid is COc1cc2c(cc1OC)[C@H]1CC(OP(=O)(N[C@@H](C)C(=O)OC(C)C)NC(C)(C(=O)O)C(C)C)[C@H](CC(C)C)CN1CC2.

What is the InChIKey of 2-[[[(3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]oxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-2,3-dimethylbutanoic acid?

The InChIKey is MYJRKDRJSJPZIL-MXMONNMXSA-N. The full InChI is InChI=1S/C31H52N3O8P/c1-18(2)13-23-17-34-12-11-22-14-27(39-9)28(40-10)15-24(22)25(34)16-26(23)42-43(38,32-21(7)29(35)41-20(5)6)33-31(8,19(3)4)30(36)37/h14-15,18-21,23,25-26H,11-13,16-17H2,1-10H3,(H,36,37)(H2,32,33,38)/t21-,23+,25+,26?,31?,43?/m0/s1.

What are the key properties of 2-[[[(3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]oxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-2,3-dimethylbutanoic acid?

2-[[[(3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]oxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-2,3-dimethylbutanoic acid has a molecular weight of 625.74 g/mol, XLogP of 5.18, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[(3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]oxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-2,3-dimethylbutanoic acid is sourced from PubChem (CID 174938202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).