[5-[[6-[4-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-4-(tritiomethyl)piperidin-1-yl]-6-oxohexyl]carbamoyl]-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate

C49H63N4O9P — CID 158851779

About [5-[[6-[4-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-4-(tritiomethyl)piperidin-1-yl]-6-oxohexyl]carbamoyl]-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate

[5-[[6-[4-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-4-(tritiomethyl)piperidin-1-yl]-6-oxohexyl]carbamoyl]-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate (PubChem CID 158851779) has the molecular formula C49H63N4O9P and a molecular weight of 885.04 g/mol. Its IUPAC name is [5-[[6-[4-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-4-(tritiomethyl)piperidin-1-yl]-6-oxohexyl]carbamoyl]-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [5-[[6-[4-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-4-(tritiomethyl)piperidin-1-yl]-6-oxohexyl]carbamoyl]-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate
• PubChem CID: 158851779
• Molecular Formula: C49H63N4O9P
• Molecular Weight: 885.04 g/mol
• Exact Mass: 884.44
• IUPAC Name: [5-[[6-[4-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-4-(tritiomethyl)piperidin-1-yl]-6-oxohexyl]carbamoyl]-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate
• SMILES: [3H]CC1(COP(OCC[N+]#[C-])N(C(C)C)C(C)C)CCN(C(=O)CCCCCNC(=O)c2ccc3c(c2)C(=O)OC32c3ccc(C)cc3Oc3cc(OC(=O)C(C)(C)C)ccc32)CC1
• InChI: InChI=1S/C49H63N4O9P/c1-32(2)53(33(3)4)63(58-27-24-50-10)59-31-48(9)21-25-52(26-22-48)43(54)14-12-11-13-23-51-44(55)35-16-19-38-37(29-35)45(56)62-49(38)39-18-15-34(5)28-41(39)61-42-30-36(17-20-40(42)49)60-46(57)47(6,7)8/h15-20,28-30,32-33H,11-14,21-27,31H2,1-9H3,(H,51,55)/i9T
• InChIKey: LRMJVOMMTOFTOD-FIRFLZKJSA-N
• XLogP: 9.73
• TPSA: 137.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.04
LogP ≤ 5	9.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[[6-[4-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-4-(tritiomethyl)piperidin-1-yl]-6-oxohexyl]carbamoyl]-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate?

The IUPAC name of [5-[[6-[4-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-4-(tritiomethyl)piperidin-1-yl]-6-oxohexyl]carbamoyl]-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate (CID 158851779) is [5-[[6-[4-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-4-(tritiomethyl)piperidin-1-yl]-6-oxohexyl]carbamoyl]-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate.

What is the SMILES notation for [5-[[6-[4-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-4-(tritiomethyl)piperidin-1-yl]-6-oxohexyl]carbamoyl]-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate?

The canonical SMILES for [5-[[6-[4-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-4-(tritiomethyl)piperidin-1-yl]-6-oxohexyl]carbamoyl]-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate is [3H]CC1(COP(OCC[N+]#[C-])N(C(C)C)C(C)C)CCN(C(=O)CCCCCNC(=O)c2ccc3c(c2)C(=O)OC32c3ccc(C)cc3Oc3cc(OC(=O)C(C)(C)C)ccc32)CC1.

What is the InChIKey of [5-[[6-[4-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-4-(tritiomethyl)piperidin-1-yl]-6-oxohexyl]carbamoyl]-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate?

The InChIKey is LRMJVOMMTOFTOD-FIRFLZKJSA-N. The full InChI is InChI=1S/C49H63N4O9P/c1-32(2)53(33(3)4)63(58-27-24-50-10)59-31-48(9)21-25-52(26-22-48)43(54)14-12-11-13-23-51-44(55)35-16-19-38-37(29-35)45(56)62-49(38)39-18-15-34(5)28-41(39)61-42-30-36(17-20-40(42)49)60-46(57)47(6,7)8/h15-20,28-30,32-33H,11-14,21-27,31H2,1-9H3,(H,51,55)/i9T.

What are the key properties of [5-[[6-[4-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-4-(tritiomethyl)piperidin-1-yl]-6-oxohexyl]carbamoyl]-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate?

[5-[[6-[4-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-4-(tritiomethyl)piperidin-1-yl]-6-oxohexyl]carbamoyl]-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate has a molecular weight of 885.04 g/mol, XLogP of 9.73, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[6-[4-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-4-(tritiomethyl)piperidin-1-yl]-6-oxohexyl]carbamoyl]-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 158851779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).