[(1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-[[(1S)-1-phenylethyl]carbamoyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate

C41H52N4O7 — CID 157472994

About [(1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-[[(1S)-1-phenylethyl]carbamoyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate

[(1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-[[(1S)-1-phenylethyl]carbamoyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate (PubChem CID 157472994) has the molecular formula C41H52N4O7 and a molecular weight of 712.89 g/mol. Its IUPAC name is [(1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-[[(1S)-1-phenylethyl]carbamoyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: [(1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-[[(1S)-1-phenylethyl]carbamoyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 157472994
• Molecular Formula: C41H52N4O7
• Molecular Weight: 712.89 g/mol
• Exact Mass: 712.38
• IUPAC Name: [(1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-[[(1S)-1-phenylethyl]carbamoyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate
• SMILES: C[C@H](NC(=O)[C@]12CC(=O)[C@@H]3C[C@@H](OC(=O)N4Cc5ccccc5C4)CN3C(=O)[C@@H](NC(=O)OC(C)(C)C)CCCCC/C=C\[C@@H]1C2)c1ccccc1
• InChI: InChI=1S/C41H52N4O7/c1-27(28-15-9-8-10-16-28)42-37(48)41-22-31(41)19-11-6-5-7-12-20-33(43-38(49)52-40(2,3)4)36(47)45-26-32(21-34(45)35(46)23-41)51-39(50)44-24-29-17-13-14-18-30(29)25-44/h8-11,13-19,27,31-34H,5-7,12,20-26H2,1-4H3,(H,42,48)(H,43,49)/b19-11-/t27-,31+,32+,33-,34-,41+/m0/s1
• InChIKey: BVGKBMFOIOHCPN-NXDZGBGFSA-N
• XLogP: 6.36
• TPSA: 134.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.89
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
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)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-[[(1S)-1-phenylethyl]carbamoyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of [(1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-[[(1S)-1-phenylethyl]carbamoyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate (CID 157472994) is [(1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-[[(1S)-1-phenylethyl]carbamoyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate.

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

The canonical SMILES for [(1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-[[(1S)-1-phenylethyl]carbamoyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate is C[C@H](NC(=O)[C@]12CC(=O)[C@@H]3C[C@@H](OC(=O)N4Cc5ccccc5C4)CN3C(=O)[C@@H](NC(=O)OC(C)(C)C)CCCCC/C=C\[C@@H]1C2)c1ccccc1.

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

The InChIKey is BVGKBMFOIOHCPN-NXDZGBGFSA-N. The full InChI is InChI=1S/C41H52N4O7/c1-27(28-15-9-8-10-16-28)42-37(48)41-22-31(41)19-11-6-5-7-12-20-33(43-38(49)52-40(2,3)4)36(47)45-26-32(21-34(45)35(46)23-41)51-39(50)44-24-29-17-13-14-18-30(29)25-44/h8-11,13-19,27,31-34H,5-7,12,20-26H2,1-4H3,(H,42,48)(H,43,49)/b19-11-/t27-,31+,32+,33-,34-,41+/m0/s1.

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

[(1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-[[(1S)-1-phenylethyl]carbamoyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate has a molecular weight of 712.89 g/mol, XLogP of 6.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-[[(1S)-1-phenylethyl]carbamoyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 157472994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).