(3R,5S,8R,15E)-N-[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]-8-butyl-7,10-dioxo-22-phenyl-2-oxa-6,11,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide

C40H46N4O5 — CID 123805567

About (3R,5S,8R,15E)-N-[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]-8-butyl-7,10-dioxo-22-phenyl-2-oxa-6,11,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide

(3R,5S,8R,15E)-N-[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]-8-butyl-7,10-dioxo-22-phenyl-2-oxa-6,11,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide (PubChem CID 123805567) has the molecular formula C40H46N4O5 and a molecular weight of 662.83 g/mol. Its IUPAC name is (3R,5S,8R,15E)-N-[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]-8-butyl-7,10-dioxo-22-phenyl-2-oxa-6,11,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide.

Molecular Properties

• Compound Name: (3R,5S,8R,15E)-N-[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]-8-butyl-7,10-dioxo-22-phenyl-2-oxa-6,11,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide
• PubChem CID: 123805567
• Molecular Formula: C40H46N4O5
• Molecular Weight: 662.83 g/mol
• Exact Mass: 662.35
• IUPAC Name: (3R,5S,8R,15E)-N-[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]-8-butyl-7,10-dioxo-22-phenyl-2-oxa-6,11,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](CCCC)CC(=O)NCCC/C=C\c1ccc3nc(-c4ccccc4)cc(c3c1)O2)C(C)=O
• InChI: InChI=1S/C40H46N4O5/c1-4-6-14-29-21-37(46)41-19-12-8-9-13-27-17-18-33-32(20-27)36(23-34(42-33)28-15-10-7-11-16-28)49-31-22-35(44(25-31)39(29)48)38(47)43-40(26(3)45)24-30(40)5-2/h5,7,9-11,13,15-18,20,23,29-31,35H,2,4,6,8,12,14,19,21-22,24-25H2,1,3H3,(H,41,46)(H,43,47)/b13-9-/t29-,30-,31-,35+,40+/m1/s1
• InChIKey: HQMJGAIUGKPJBY-FPQQXAPTSA-N
• XLogP: 6.02
• TPSA: 117.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.83
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,5S,8R,15E)-N-[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]-8-butyl-7,10-dioxo-22-phenyl-2-oxa-6,11,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide?

The IUPAC name of (3R,5S,8R,15E)-N-[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]-8-butyl-7,10-dioxo-22-phenyl-2-oxa-6,11,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide (CID 123805567) is (3R,5S,8R,15E)-N-[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]-8-butyl-7,10-dioxo-22-phenyl-2-oxa-6,11,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide.

What is the SMILES notation for (3R,5S,8R,15E)-N-[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]-8-butyl-7,10-dioxo-22-phenyl-2-oxa-6,11,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide?

The canonical SMILES for (3R,5S,8R,15E)-N-[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]-8-butyl-7,10-dioxo-22-phenyl-2-oxa-6,11,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](CCCC)CC(=O)NCCC/C=C\c1ccc3nc(-c4ccccc4)cc(c3c1)O2)C(C)=O.

What is the InChIKey of (3R,5S,8R,15E)-N-[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]-8-butyl-7,10-dioxo-22-phenyl-2-oxa-6,11,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide?

The InChIKey is HQMJGAIUGKPJBY-FPQQXAPTSA-N. The full InChI is InChI=1S/C40H46N4O5/c1-4-6-14-29-21-37(46)41-19-12-8-9-13-27-17-18-33-32(20-27)36(23-34(42-33)28-15-10-7-11-16-28)49-31-22-35(44(25-31)39(29)48)38(47)43-40(26(3)45)24-30(40)5-2/h5,7,9-11,13,15-18,20,23,29-31,35H,2,4,6,8,12,14,19,21-22,24-25H2,1,3H3,(H,41,46)(H,43,47)/b13-9-/t29-,30-,31-,35+,40+/m1/s1.

What are the key properties of (3R,5S,8R,15E)-N-[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]-8-butyl-7,10-dioxo-22-phenyl-2-oxa-6,11,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide?

(3R,5S,8R,15E)-N-[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]-8-butyl-7,10-dioxo-22-phenyl-2-oxa-6,11,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide has a molecular weight of 662.83 g/mol, XLogP of 6.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S,8R,15E)-N-[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]-8-butyl-7,10-dioxo-22-phenyl-2-oxa-6,11,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide is sourced from PubChem (CID 123805567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).