(1R,2S)-1-[[(5S,8S,17E)-8-butyl-7,10-dioxo-24-phenyl-2,11-dioxa-6,9,23-triazatetracyclo[17.6.2.13,6.022,26]octacosa-1(25),17,19(27),20,22(26),23-hexaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

C40H46N4O7 — CID 89201631

About (1R,2S)-1-[[(5S,8S,17E)-8-butyl-7,10-dioxo-24-phenyl-2,11-dioxa-6,9,23-triazatetracyclo[17.6.2.13,6.022,26]octacosa-1(25),17,19(27),20,22(26),23-hexaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

(1R,2S)-1-[[(5S,8S,17E)-8-butyl-7,10-dioxo-24-phenyl-2,11-dioxa-6,9,23-triazatetracyclo[17.6.2.13,6.022,26]octacosa-1(25),17,19(27),20,22(26),23-hexaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (PubChem CID 89201631) has the molecular formula C40H46N4O7 and a molecular weight of 694.83 g/mol. Its IUPAC name is (1R,2S)-1-[[(5S,8S,17E)-8-butyl-7,10-dioxo-24-phenyl-2,11-dioxa-6,9,23-triazatetracyclo[17.6.2.13,6.022,26]octacosa-1(25),17,19(27),20,22(26),23-hexaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R,2S)-1-[[(5S,8S,17E)-8-butyl-7,10-dioxo-24-phenyl-2,11-dioxa-6,9,23-triazatetracyclo[17.6.2.13,6.022,26]octacosa-1(25),17,19(27),20,22(26),23-hexaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• PubChem CID: 89201631
• Molecular Formula: C40H46N4O7
• Molecular Weight: 694.83 g/mol
• Exact Mass: 694.34
• IUPAC Name: (1R,2S)-1-[[(5S,8S,17E)-8-butyl-7,10-dioxo-24-phenyl-2,11-dioxa-6,9,23-triazatetracyclo[17.6.2.13,6.022,26]octacosa-1(25),17,19(27),20,22(26),23-hexaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CC2CN1C(=O)[C@H](CCCC)NC(=O)OCCCCC/C=C\c1ccc3nc(-c4ccccc4)cc(c3c1)O2)C(=O)O
• InChI: InChI=1S/C40H46N4O7/c1-3-5-17-32-37(46)44-25-29(22-34(44)36(45)43-40(38(47)48)24-28(40)4-2)51-35-23-33(27-15-11-9-12-16-27)41-31-19-18-26(21-30(31)35)14-10-7-6-8-13-20-50-39(49)42-32/h4,9-12,14-16,18-19,21,23,28-29,32,34H,2-3,5-8,13,17,20,22,24-25H2,1H3,(H,42,49)(H,43,45)(H,47,48)/b14-10-/t28-,29?,32+,34+,40-/m1/s1
• InChIKey: JEZPDMGCFAOOKU-SZEJYYLLSA-N
• XLogP: 6.27
• TPSA: 147.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.83
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	3
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 (1R,2S)-1-[[(5S,8S,17E)-8-butyl-7,10-dioxo-24-phenyl-2,11-dioxa-6,9,23-triazatetracyclo[17.6.2.13,6.022,26]octacosa-1(25),17,19(27),20,22(26),23-hexaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The IUPAC name of (1R,2S)-1-[[(5S,8S,17E)-8-butyl-7,10-dioxo-24-phenyl-2,11-dioxa-6,9,23-triazatetracyclo[17.6.2.13,6.022,26]octacosa-1(25),17,19(27),20,22(26),23-hexaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (CID 89201631) is (1R,2S)-1-[[(5S,8S,17E)-8-butyl-7,10-dioxo-24-phenyl-2,11-dioxa-6,9,23-triazatetracyclo[17.6.2.13,6.022,26]octacosa-1(25),17,19(27),20,22(26),23-hexaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

What is the SMILES notation for (1R,2S)-1-[[(5S,8S,17E)-8-butyl-7,10-dioxo-24-phenyl-2,11-dioxa-6,9,23-triazatetracyclo[17.6.2.13,6.022,26]octacosa-1(25),17,19(27),20,22(26),23-hexaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The canonical SMILES for (1R,2S)-1-[[(5S,8S,17E)-8-butyl-7,10-dioxo-24-phenyl-2,11-dioxa-6,9,23-triazatetracyclo[17.6.2.13,6.022,26]octacosa-1(25),17,19(27),20,22(26),23-hexaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CC2CN1C(=O)[C@H](CCCC)NC(=O)OCCCCC/C=C\c1ccc3nc(-c4ccccc4)cc(c3c1)O2)C(=O)O.

What is the InChIKey of (1R,2S)-1-[[(5S,8S,17E)-8-butyl-7,10-dioxo-24-phenyl-2,11-dioxa-6,9,23-triazatetracyclo[17.6.2.13,6.022,26]octacosa-1(25),17,19(27),20,22(26),23-hexaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The InChIKey is JEZPDMGCFAOOKU-SZEJYYLLSA-N. The full InChI is InChI=1S/C40H46N4O7/c1-3-5-17-32-37(46)44-25-29(22-34(44)36(45)43-40(38(47)48)24-28(40)4-2)51-35-23-33(27-15-11-9-12-16-27)41-31-19-18-26(21-30(31)35)14-10-7-6-8-13-20-50-39(49)42-32/h4,9-12,14-16,18-19,21,23,28-29,32,34H,2-3,5-8,13,17,20,22,24-25H2,1H3,(H,42,49)(H,43,45)(H,47,48)/b14-10-/t28-,29?,32+,34+,40-/m1/s1.

What are the key properties of (1R,2S)-1-[[(5S,8S,17E)-8-butyl-7,10-dioxo-24-phenyl-2,11-dioxa-6,9,23-triazatetracyclo[17.6.2.13,6.022,26]octacosa-1(25),17,19(27),20,22(26),23-hexaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

(1R,2S)-1-[[(5S,8S,17E)-8-butyl-7,10-dioxo-24-phenyl-2,11-dioxa-6,9,23-triazatetracyclo[17.6.2.13,6.022,26]octacosa-1(25),17,19(27),20,22(26),23-hexaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid has a molecular weight of 694.83 g/mol, XLogP of 6.27, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-1-[[(5S,8S,17E)-8-butyl-7,10-dioxo-24-phenyl-2,11-dioxa-6,9,23-triazatetracyclo[17.6.2.13,6.022,26]octacosa-1(25),17,19(27),20,22(26),23-hexaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 89201631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).