disodium;[4-[methyl-[3-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-phenoxycarbonyl-3,4-dihydro-1H-isoquinolin-6-yl]-5,6,7,8-tetrahydroindolizine-1-carbonyl]amino]phenyl] phosphate

C43H41N4Na2O8P — CID 121453872

About disodium;[4-[methyl-[3-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-phenoxycarbonyl-3,4-dihydro-1H-isoquinolin-6-yl]-5,6,7,8-tetrahydroindolizine-1-carbonyl]amino]phenyl] phosphate

disodium;[4-[methyl-[3-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-phenoxycarbonyl-3,4-dihydro-1H-isoquinolin-6-yl]-5,6,7,8-tetrahydroindolizine-1-carbonyl]amino]phenyl] phosphate (PubChem CID 121453872) has the molecular formula C43H41N4Na2O8P and a molecular weight of 818.78 g/mol. Its IUPAC name is disodium;[4-[methyl-[3-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-phenoxycarbonyl-3,4-dihydro-1H-isoquinolin-6-yl]-5,6,7,8-tetrahydroindolizine-1-carbonyl]amino]phenyl] phosphate.

Molecular Properties

• Compound Name: disodium;[4-[methyl-[3-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-phenoxycarbonyl-3,4-dihydro-1H-isoquinolin-6-yl]-5,6,7,8-tetrahydroindolizine-1-carbonyl]amino]phenyl] phosphate
• PubChem CID: 121453872
• Molecular Formula: C43H41N4Na2O8P
• Molecular Weight: 818.78 g/mol
• Exact Mass: 818.25
• IUPAC Name: disodium;[4-[methyl-[3-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-phenoxycarbonyl-3,4-dihydro-1H-isoquinolin-6-yl]-5,6,7,8-tetrahydroindolizine-1-carbonyl]amino]phenyl] phosphate
• SMILES: C[C@@H]1Cc2ccccc2CN1C(=O)c1cc2c(cc1-c1cc(C(=O)N(C)c3ccc(OP(=O)([O-])[O-])cc3)c3n1CCCC3)CCN(C(=O)Oc1ccccc1)C2.[Na+].[Na+]
• InChI: InChI=1S/C43H43N4O8P.2Na/c1-28-22-29-10-6-7-11-31(29)27-47(28)42(49)37-24-32-26-45(43(50)54-34-12-4-3-5-13-34)21-19-30(32)23-36(37)40-25-38(39-14-8-9-20-46(39)40)41(48)44(2)33-15-17-35(18-16-33)55-56(51,52)53;;/h3-7,10-13,15-18,23-25,28H,8-9,14,19-22,26-27H2,1-2H3,(H2,51,52,53);;/q;2*+1/p-2/t28-;;/m1../s1
• InChIKey: MBBWTQAPADKGDO-QDSLRZTOSA-L
• XLogP: 0.13
• TPSA: 147.51 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	818.78
LogP ≤ 5	0.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium;[4-[methyl-[3-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-phenoxycarbonyl-3,4-dihydro-1H-isoquinolin-6-yl]-5,6,7,8-tetrahydroindolizine-1-carbonyl]amino]phenyl] phosphate?

The IUPAC name of disodium;[4-[methyl-[3-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-phenoxycarbonyl-3,4-dihydro-1H-isoquinolin-6-yl]-5,6,7,8-tetrahydroindolizine-1-carbonyl]amino]phenyl] phosphate (CID 121453872) is disodium;[4-[methyl-[3-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-phenoxycarbonyl-3,4-dihydro-1H-isoquinolin-6-yl]-5,6,7,8-tetrahydroindolizine-1-carbonyl]amino]phenyl] phosphate.

What is the SMILES notation for disodium;[4-[methyl-[3-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-phenoxycarbonyl-3,4-dihydro-1H-isoquinolin-6-yl]-5,6,7,8-tetrahydroindolizine-1-carbonyl]amino]phenyl] phosphate?

The canonical SMILES for disodium;[4-[methyl-[3-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-phenoxycarbonyl-3,4-dihydro-1H-isoquinolin-6-yl]-5,6,7,8-tetrahydroindolizine-1-carbonyl]amino]phenyl] phosphate is C[C@@H]1Cc2ccccc2CN1C(=O)c1cc2c(cc1-c1cc(C(=O)N(C)c3ccc(OP(=O)([O-])[O-])cc3)c3n1CCCC3)CCN(C(=O)Oc1ccccc1)C2.[Na+].[Na+].

What is the InChIKey of disodium;[4-[methyl-[3-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-phenoxycarbonyl-3,4-dihydro-1H-isoquinolin-6-yl]-5,6,7,8-tetrahydroindolizine-1-carbonyl]amino]phenyl] phosphate?

The InChIKey is MBBWTQAPADKGDO-QDSLRZTOSA-L. The full InChI is InChI=1S/C43H43N4O8P.2Na/c1-28-22-29-10-6-7-11-31(29)27-47(28)42(49)37-24-32-26-45(43(50)54-34-12-4-3-5-13-34)21-19-30(32)23-36(37)40-25-38(39-14-8-9-20-46(39)40)41(48)44(2)33-15-17-35(18-16-33)55-56(51,52)53;;/h3-7,10-13,15-18,23-25,28H,8-9,14,19-22,26-27H2,1-2H3,(H2,51,52,53);;/q;2*+1/p-2/t28-;;/m1../s1.

What are the key properties of disodium;[4-[methyl-[3-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-phenoxycarbonyl-3,4-dihydro-1H-isoquinolin-6-yl]-5,6,7,8-tetrahydroindolizine-1-carbonyl]amino]phenyl] phosphate?

disodium;[4-[methyl-[3-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-phenoxycarbonyl-3,4-dihydro-1H-isoquinolin-6-yl]-5,6,7,8-tetrahydroindolizine-1-carbonyl]amino]phenyl] phosphate has a molecular weight of 818.78 g/mol, XLogP of 0.13, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[4-[methyl-[3-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-phenoxycarbonyl-3,4-dihydro-1H-isoquinolin-6-yl]-5,6,7,8-tetrahydroindolizine-1-carbonyl]amino]phenyl] phosphate is sourced from PubChem (CID 121453872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).