[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S,5R)-5-methyl-4-oxo-2-propan-2-yloct-7-enoyl]amino]propanoyl]diazinane-3-carboxylate;(2R,5S,11S,14S,17R,19E)-2,11,17-trimethyl-14-propan-2-yl-3-oxa-9,12,22,30-tetrazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone

C64H84N8O10 — CID 159098591

About [(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S,5R)-5-methyl-4-oxo-2-propan-2-yloct-7-enoyl]amino]propanoyl]diazinane-3-carboxylate;(2R,5S,11S,14S,17R,19E)-2,11,17-trimethyl-14-propan-2-yl-3-oxa-9,12,22,30-tetrazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone

[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S,5R)-5-methyl-4-oxo-2-propan-2-yloct-7-enoyl]amino]propanoyl]diazinane-3-carboxylate;(2R,5S,11S,14S,17R,19E)-2,11,17-trimethyl-14-propan-2-yl-3-oxa-9,12,22,30-tetrazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone (PubChem CID 159098591) has the molecular formula C64H84N8O10 and a molecular weight of 1125.42 g/mol. Its IUPAC name is [(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S,5R)-5-methyl-4-oxo-2-propan-2-yloct-7-enoyl]amino]propanoyl]diazinane-3-carboxylate;(2R,5S,11S,14S,17R,19E)-2,11,17-trimethyl-14-propan-2-yl-3-oxa-9,12,22,30-tetrazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone.

Molecular Properties

• Compound Name: [(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S,5R)-5-methyl-4-oxo-2-propan-2-yloct-7-enoyl]amino]propanoyl]diazinane-3-carboxylate;(2R,5S,11S,14S,17R,19E)-2,11,17-trimethyl-14-propan-2-yl-3-oxa-9,12,22,30-tetrazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone
• PubChem CID: 159098591
• Molecular Formula: C64H84N8O10
• Molecular Weight: 1125.42 g/mol
• Exact Mass: 1124.63
• IUPAC Name: [(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S,5R)-5-methyl-4-oxo-2-propan-2-yloct-7-enoyl]amino]propanoyl]diazinane-3-carboxylate;(2R,5S,11S,14S,17R,19E)-2,11,17-trimethyl-14-propan-2-yl-3-oxa-9,12,22,30-tetrazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone
• SMILES: C=CC[C@@H](C)C(=O)CC(C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)O[C@H](C)c2ccc3cnc(C=C)cc3c2)N1)C(C)C.CC(C)[C@@H]1CC(=O)[C@H](C)C/C=C/c2cc3cc(ccc3cn2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O
• InChI: InChI=1S/C33H44N4O5.C31H40N4O5/c1-8-11-21(5)30(38)18-28(20(3)4)31(39)35-22(6)32(40)37-15-10-12-29(36-37)33(41)42-23(7)24-13-14-25-19-34-27(9-2)17-26(25)16-24;1-18(2)26-16-28(36)19(3)8-6-9-25-15-24-14-22(11-12-23(24)17-32-25)21(5)40-31(39)27-10-7-13-35(34-27)30(38)20(4)33-29(26)37/h8-9,13-14,16-17,19-23,28-29,36H,1-2,10-12,15,18H2,3-7H3,(H,35,39);6,9,11-12,14-15,17-21,26-27,34H,7-8,10,13,16H2,1-5H3,(H,33,37)/b;9-6+/t21-,22+,23-,28?,29+;19-,20+,21-,26+,27+/m11/s1
• InChIKey: KCZGHGDLTGOWJS-SQQJCMNESA-N
• XLogP: 9.05
• TPSA: 235.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1125.42
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S,5R)-5-methyl-4-oxo-2-propan-2-yloct-7-enoyl]amino]propanoyl]diazinane-3-carboxylate;(2R,5S,11S,14S,17R,19E)-2,11,17-trimethyl-14-propan-2-yl-3-oxa-9,12,22,30-tetrazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone?

The IUPAC name of [(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S,5R)-5-methyl-4-oxo-2-propan-2-yloct-7-enoyl]amino]propanoyl]diazinane-3-carboxylate;(2R,5S,11S,14S,17R,19E)-2,11,17-trimethyl-14-propan-2-yl-3-oxa-9,12,22,30-tetrazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone (CID 159098591) is [(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S,5R)-5-methyl-4-oxo-2-propan-2-yloct-7-enoyl]amino]propanoyl]diazinane-3-carboxylate;(2R,5S,11S,14S,17R,19E)-2,11,17-trimethyl-14-propan-2-yl-3-oxa-9,12,22,30-tetrazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone.

What is the SMILES notation for [(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S,5R)-5-methyl-4-oxo-2-propan-2-yloct-7-enoyl]amino]propanoyl]diazinane-3-carboxylate;(2R,5S,11S,14S,17R,19E)-2,11,17-trimethyl-14-propan-2-yl-3-oxa-9,12,22,30-tetrazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone?

The canonical SMILES for [(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S,5R)-5-methyl-4-oxo-2-propan-2-yloct-7-enoyl]amino]propanoyl]diazinane-3-carboxylate;(2R,5S,11S,14S,17R,19E)-2,11,17-trimethyl-14-propan-2-yl-3-oxa-9,12,22,30-tetrazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone is C=CC[C@@H](C)C(=O)CC(C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)O[C@H](C)c2ccc3cnc(C=C)cc3c2)N1)C(C)C.CC(C)[C@@H]1CC(=O)[C@H](C)C/C=C/c2cc3cc(ccc3cn2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O.

What is the InChIKey of [(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S,5R)-5-methyl-4-oxo-2-propan-2-yloct-7-enoyl]amino]propanoyl]diazinane-3-carboxylate;(2R,5S,11S,14S,17R,19E)-2,11,17-trimethyl-14-propan-2-yl-3-oxa-9,12,22,30-tetrazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone?

The InChIKey is KCZGHGDLTGOWJS-SQQJCMNESA-N. The full InChI is InChI=1S/C33H44N4O5.C31H40N4O5/c1-8-11-21(5)30(38)18-28(20(3)4)31(39)35-22(6)32(40)37-15-10-12-29(36-37)33(41)42-23(7)24-13-14-25-19-34-27(9-2)17-26(25)16-24;1-18(2)26-16-28(36)19(3)8-6-9-25-15-24-14-22(11-12-23(24)17-32-25)21(5)40-31(39)27-10-7-13-35(34-27)30(38)20(4)33-29(26)37/h8-9,13-14,16-17,19-23,28-29,36H,1-2,10-12,15,18H2,3-7H3,(H,35,39);6,9,11-12,14-15,17-21,26-27,34H,7-8,10,13,16H2,1-5H3,(H,33,37)/b;9-6+/t21-,22+,23-,28?,29+;19-,20+,21-,26+,27+/m11/s1.

What are the key properties of [(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S,5R)-5-methyl-4-oxo-2-propan-2-yloct-7-enoyl]amino]propanoyl]diazinane-3-carboxylate;(2R,5S,11S,14S,17R,19E)-2,11,17-trimethyl-14-propan-2-yl-3-oxa-9,12,22,30-tetrazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone?

[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S,5R)-5-methyl-4-oxo-2-propan-2-yloct-7-enoyl]amino]propanoyl]diazinane-3-carboxylate;(2R,5S,11S,14S,17R,19E)-2,11,17-trimethyl-14-propan-2-yl-3-oxa-9,12,22,30-tetrazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone has a molecular weight of 1125.42 g/mol, XLogP of 9.05, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S,5R)-5-methyl-4-oxo-2-propan-2-yloct-7-enoyl]amino]propanoyl]diazinane-3-carboxylate;(2R,5S,11S,14S,17R,19E)-2,11,17-trimethyl-14-propan-2-yl-3-oxa-9,12,22,30-tetrazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone is sourced from PubChem (CID 159098591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).