[(1S,4R,6S,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] pyrrolidine-1-carboxylate

C32H49N5O9S — CID 70214100

About [(1S,4R,6S,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] pyrrolidine-1-carboxylate

[(1S,4R,6S,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] pyrrolidine-1-carboxylate (PubChem CID 70214100) has the molecular formula C32H49N5O9S and a molecular weight of 679.84 g/mol. Its IUPAC name is [(1S,4R,6S,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: [(1S,4R,6S,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] pyrrolidine-1-carboxylate
• PubChem CID: 70214100
• Molecular Formula: C32H49N5O9S
• Molecular Weight: 679.84 g/mol
• Exact Mass: 679.33
• IUPAC Name: [(1S,4R,6S,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3CCCC3)CN2C1=O
• InChI: InChI=1S/C32H49N5O9S/c1-30(2,3)46-28(41)33-23-13-9-7-5-6-8-12-21-19-32(21,27(40)35-47(43,44)31(4)14-15-31)34-25(38)24-18-22(20-37(24)26(23)39)45-29(42)36-16-10-11-17-36/h8,12,21-24H,5-7,9-11,13-20H2,1-4H3,(H,33,41)(H,34,38)(H,35,40)/b12-8-/t21-,22-,23+,24+,32-/m1/s1
• InChIKey: JNMNOIYFGOLXAY-CDNGIRHXSA-N
• XLogP: 2.48
• TPSA: 180.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	679.84
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] pyrrolidine-1-carboxylate?

The IUPAC name of [(1S,4R,6S,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] pyrrolidine-1-carboxylate (CID 70214100) is [(1S,4R,6S,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] pyrrolidine-1-carboxylate.

What is the SMILES notation for [(1S,4R,6S,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] pyrrolidine-1-carboxylate?

The canonical SMILES for [(1S,4R,6S,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3CCCC3)CN2C1=O.

What is the InChIKey of [(1S,4R,6S,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] pyrrolidine-1-carboxylate?

The InChIKey is JNMNOIYFGOLXAY-CDNGIRHXSA-N. The full InChI is InChI=1S/C32H49N5O9S/c1-30(2,3)46-28(41)33-23-13-9-7-5-6-8-12-21-19-32(21,27(40)35-47(43,44)31(4)14-15-31)34-25(38)24-18-22(20-37(24)26(23)39)45-29(42)36-16-10-11-17-36/h8,12,21-24H,5-7,9-11,13-20H2,1-4H3,(H,33,41)(H,34,38)(H,35,40)/b12-8-/t21-,22-,23+,24+,32-/m1/s1.

What are the key properties of [(1S,4R,6S,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] pyrrolidine-1-carboxylate?

[(1S,4R,6S,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] pyrrolidine-1-carboxylate has a molecular weight of 679.84 g/mol, XLogP of 2.48, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6S,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] pyrrolidine-1-carboxylate is sourced from PubChem (CID 70214100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).