[(1S,4R,6R,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-[(4-phenylphenoxy)carbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

C44H52FN5O8 — CID 89084396

About [(1S,4R,6R,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-[(4-phenylphenoxy)carbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

[(1S,4R,6R,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-[(4-phenylphenoxy)carbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 89084396) has the molecular formula C44H52FN5O8 and a molecular weight of 797.93 g/mol. Its IUPAC name is [(1S,4R,6R,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-[(4-phenylphenoxy)carbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: [(1S,4R,6R,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-[(4-phenylphenoxy)carbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 89084396
• Molecular Formula: C44H52FN5O8
• Molecular Weight: 797.93 g/mol
• Exact Mass: 797.38
• IUPAC Name: [(1S,4R,6R,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-[(4-phenylphenoxy)carbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N[C@H]1CCCCCCC[C@@H]2C[C@@]2(C(=O)NOc2ccc(-c3ccccc3)cc2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O
• InChI: InChI=1S/C44H52FN5O8/c1-43(2,3)57-41(54)46-36-18-11-6-4-5-10-16-31-24-44(31,40(53)48-58-32-21-19-29(20-22-32)28-13-8-7-9-14-28)47-38(51)37-23-33(26-50(37)39(36)52)56-42(55)49-25-30-15-12-17-35(45)34(30)27-49/h7-9,12-15,17,19-22,31,33,36-37H,4-6,10-11,16,18,23-27H2,1-3H3,(H,46,54)(H,47,51)(H,48,53)/t31-,33-,36+,37+,44-/m1/s1
• InChIKey: UBCXODYDENOTSR-LXISDRRZSA-N
• XLogP: 6.54
• TPSA: 155.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.93
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6R,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-[(4-phenylphenoxy)carbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of [(1S,4R,6R,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-[(4-phenylphenoxy)carbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 89084396) is [(1S,4R,6R,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-[(4-phenylphenoxy)carbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for [(1S,4R,6R,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-[(4-phenylphenoxy)carbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for [(1S,4R,6R,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-[(4-phenylphenoxy)carbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is CC(C)(C)OC(=O)N[C@H]1CCCCCCC[C@@H]2C[C@@]2(C(=O)NOc2ccc(-c3ccccc3)cc2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O.

What is the InChIKey of [(1S,4R,6R,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-[(4-phenylphenoxy)carbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The InChIKey is UBCXODYDENOTSR-LXISDRRZSA-N. The full InChI is InChI=1S/C44H52FN5O8/c1-43(2,3)57-41(54)46-36-18-11-6-4-5-10-16-31-24-44(31,40(53)48-58-32-21-19-29(20-22-32)28-13-8-7-9-14-28)47-38(51)37-23-33(26-50(37)39(36)52)56-42(55)49-25-30-15-12-17-35(45)34(30)27-49/h7-9,12-15,17,19-22,31,33,36-37H,4-6,10-11,16,18,23-27H2,1-3H3,(H,46,54)(H,47,51)(H,48,53)/t31-,33-,36+,37+,44-/m1/s1.

What are the key properties of [(1S,4R,6R,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-[(4-phenylphenoxy)carbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

[(1S,4R,6R,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-[(4-phenylphenoxy)carbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 797.93 g/mol, XLogP of 6.54, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6R,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-[(4-phenylphenoxy)carbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 89084396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).