[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfanylcarbamoyl)-2,15-dioxo-14-[[(3R)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-2-carboxylate

C39H51N5O8S — CID 89205307

About [(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfanylcarbamoyl)-2,15-dioxo-14-[[(3R)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-2-carboxylate

[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfanylcarbamoyl)-2,15-dioxo-14-[[(3R)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-2-carboxylate (PubChem CID 89205307) has the molecular formula C39H51N5O8S and a molecular weight of 749.93 g/mol. Its IUPAC name is [(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfanylcarbamoyl)-2,15-dioxo-14-[[(3R)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-2-carboxylate.

Molecular Properties

• Compound Name: [(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfanylcarbamoyl)-2,15-dioxo-14-[[(3R)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-2-carboxylate
• PubChem CID: 89205307
• Molecular Formula: C39H51N5O8S
• Molecular Weight: 749.93 g/mol
• Exact Mass: 749.35
• IUPAC Name: [(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfanylcarbamoyl)-2,15-dioxo-14-[[(3R)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-2-carboxylate
• SMILES: O=C(N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NSC2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4ccccc4C4(CCC4)C3)CN2C1=O)O[C@@H]1CCOC1
• InChI: InChI=1S/C39H51N5O8S/c45-33-32-19-28(52-37(49)43-21-25-9-6-7-11-30(25)38(24-43)16-8-17-38)22-44(32)34(46)31(40-36(48)51-27-15-18-50-23-27)12-5-3-1-2-4-10-26-20-39(26,41-33)35(47)42-53-29-13-14-29/h4,6-7,9-11,26-29,31-32H,1-3,5,8,12-24H2,(H,40,48)(H,41,45)(H,42,47)/b10-4-/t26-,27-,28-,31+,32+,39-/m1/s1
• InChIKey: ASNNWQKZZRIVPB-MLPCRENDSA-N
• XLogP: 4.24
• TPSA: 155.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	749.93
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfanylcarbamoyl)-2,15-dioxo-14-[[(3R)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-2-carboxylate?

The IUPAC name of [(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfanylcarbamoyl)-2,15-dioxo-14-[[(3R)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-2-carboxylate (CID 89205307) is [(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfanylcarbamoyl)-2,15-dioxo-14-[[(3R)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-2-carboxylate.

What is the SMILES notation for [(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfanylcarbamoyl)-2,15-dioxo-14-[[(3R)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-2-carboxylate?

The canonical SMILES for [(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfanylcarbamoyl)-2,15-dioxo-14-[[(3R)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-2-carboxylate is O=C(N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NSC2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4ccccc4C4(CCC4)C3)CN2C1=O)O[C@@H]1CCOC1.

What is the InChIKey of [(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfanylcarbamoyl)-2,15-dioxo-14-[[(3R)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-2-carboxylate?

The InChIKey is ASNNWQKZZRIVPB-MLPCRENDSA-N. The full InChI is InChI=1S/C39H51N5O8S/c45-33-32-19-28(52-37(49)43-21-25-9-6-7-11-30(25)38(24-43)16-8-17-38)22-44(32)34(46)31(40-36(48)51-27-15-18-50-23-27)12-5-3-1-2-4-10-26-20-39(26,41-33)35(47)42-53-29-13-14-29/h4,6-7,9-11,26-29,31-32H,1-3,5,8,12-24H2,(H,40,48)(H,41,45)(H,42,47)/b10-4-/t26-,27-,28-,31+,32+,39-/m1/s1.

What are the key properties of [(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfanylcarbamoyl)-2,15-dioxo-14-[[(3R)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-2-carboxylate?

[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfanylcarbamoyl)-2,15-dioxo-14-[[(3R)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-2-carboxylate has a molecular weight of 749.93 g/mol, XLogP of 4.24, 6 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-(cyclopropylsulfanylcarbamoyl)-2,15-dioxo-14-[[(3R)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-2-carboxylate is sourced from PubChem (CID 89205307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).