[(1S,4R,6S,7Z,14S,18R)-4-carbamoyl-15-methylidene-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5-chloro-1,3-dihydroisoindole-2-carboxylate

C33H44ClN5O6 — CID 89152769

About [(1S,4R,6S,7Z,14S,18R)-4-carbamoyl-15-methylidene-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5-chloro-1,3-dihydroisoindole-2-carboxylate

[(1S,4R,6S,7Z,14S,18R)-4-carbamoyl-15-methylidene-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5-chloro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 89152769) has the molecular formula C33H44ClN5O6 and a molecular weight of 642.20 g/mol. Its IUPAC name is [(1S,4R,6S,7Z,14S,18R)-4-carbamoyl-15-methylidene-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5-chloro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: [(1S,4R,6S,7Z,14S,18R)-4-carbamoyl-15-methylidene-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5-chloro-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 89152769
• Molecular Formula: C33H44ClN5O6
• Molecular Weight: 642.20 g/mol
• Exact Mass: 641.30
• IUPAC Name: [(1S,4R,6S,7Z,14S,18R)-4-carbamoyl-15-methylidene-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5-chloro-1,3-dihydroisoindole-2-carboxylate
• SMILES: C=C1[C@@H](NC(=O)OC(C)(C)C)CCCCC/C=C\[C@@H]2C[C@@]2(C(N)=O)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4ccc(Cl)cc4C3)CN12
• InChI: InChI=1S/C33H44ClN5O6/c1-20-26(36-30(42)45-32(2,3)4)11-9-7-5-6-8-10-23-16-33(23,29(35)41)37-28(40)27-15-25(19-39(20)27)44-31(43)38-17-21-12-13-24(34)14-22(21)18-38/h8,10,12-14,23,25-27H,1,5-7,9,11,15-19H2,2-4H3,(H2,35,41)(H,36,42)(H,37,40)/b10-8-/t23-,25-,26+,27+,33-/m1/s1
• InChIKey: FGRHANWLFRFSDI-OJXSJUIOSA-N
• XLogP: 4.52
• TPSA: 143.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.20
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6S,7Z,14S,18R)-4-carbamoyl-15-methylidene-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5-chloro-1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of [(1S,4R,6S,7Z,14S,18R)-4-carbamoyl-15-methylidene-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5-chloro-1,3-dihydroisoindole-2-carboxylate (CID 89152769) is [(1S,4R,6S,7Z,14S,18R)-4-carbamoyl-15-methylidene-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5-chloro-1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for [(1S,4R,6S,7Z,14S,18R)-4-carbamoyl-15-methylidene-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5-chloro-1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for [(1S,4R,6S,7Z,14S,18R)-4-carbamoyl-15-methylidene-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5-chloro-1,3-dihydroisoindole-2-carboxylate is C=C1[C@@H](NC(=O)OC(C)(C)C)CCCCC/C=C\[C@@H]2C[C@@]2(C(N)=O)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4ccc(Cl)cc4C3)CN12.

What is the InChIKey of [(1S,4R,6S,7Z,14S,18R)-4-carbamoyl-15-methylidene-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5-chloro-1,3-dihydroisoindole-2-carboxylate?

The InChIKey is FGRHANWLFRFSDI-OJXSJUIOSA-N. The full InChI is InChI=1S/C33H44ClN5O6/c1-20-26(36-30(42)45-32(2,3)4)11-9-7-5-6-8-10-23-16-33(23,29(35)41)37-28(40)27-15-25(19-39(20)27)44-31(43)38-17-21-12-13-24(34)14-22(21)18-38/h8,10,12-14,23,25-27H,1,5-7,9,11,15-19H2,2-4H3,(H2,35,41)(H,36,42)(H,37,40)/b10-8-/t23-,25-,26+,27+,33-/m1/s1.

What are the key properties of [(1S,4R,6S,7Z,14S,18R)-4-carbamoyl-15-methylidene-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5-chloro-1,3-dihydroisoindole-2-carboxylate?

[(1S,4R,6S,7Z,14S,18R)-4-carbamoyl-15-methylidene-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5-chloro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 642.20 g/mol, XLogP of 4.52, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6S,7Z,14S,18R)-4-carbamoyl-15-methylidene-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5-chloro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 89152769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).