1-[[(3R,5S,8R,13Z)-8-butyl-7,10-dioxo-20-phenyl-2,11-dioxa-6,9,19-triazatetracyclo[13.6.2.13,6.018,22]tetracosa-1(21),13,15(23),16,18(22),19-hexaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

C36H38N4O7 — CID 21176133

About 1-[[(3R,5S,8R,13Z)-8-butyl-7,10-dioxo-20-phenyl-2,11-dioxa-6,9,19-triazatetracyclo[13.6.2.13,6.018,22]tetracosa-1(21),13,15(23),16,18(22),19-hexaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

1-[[(3R,5S,8R,13Z)-8-butyl-7,10-dioxo-20-phenyl-2,11-dioxa-6,9,19-triazatetracyclo[13.6.2.13,6.018,22]tetracosa-1(21),13,15(23),16,18(22),19-hexaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (PubChem CID 21176133) has the molecular formula C36H38N4O7 and a molecular weight of 638.72 g/mol. Its IUPAC name is 1-[[(3R,5S,8R,13Z)-8-butyl-7,10-dioxo-20-phenyl-2,11-dioxa-6,9,19-triazatetracyclo[13.6.2.13,6.018,22]tetracosa-1(21),13,15(23),16,18(22),19-hexaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[(3R,5S,8R,13Z)-8-butyl-7,10-dioxo-20-phenyl-2,11-dioxa-6,9,19-triazatetracyclo[13.6.2.13,6.018,22]tetracosa-1(21),13,15(23),16,18(22),19-hexaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• PubChem CID: 21176133
• Molecular Formula: C36H38N4O7
• Molecular Weight: 638.72 g/mol
• Exact Mass: 638.27
• IUPAC Name: 1-[[(3R,5S,8R,13Z)-8-butyl-7,10-dioxo-20-phenyl-2,11-dioxa-6,9,19-triazatetracyclo[13.6.2.13,6.018,22]tetracosa-1(21),13,15(23),16,18(22),19-hexaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• SMILES: C=CC1CC1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H](CCCC)NC(=O)OC/C=C\c1ccc3nc(-c4ccccc4)cc(c3c1)O2)C(=O)O
• InChI: InChI=1S/C36H38N4O7/c1-3-5-13-28-33(42)40-21-25(18-30(40)32(41)39-36(34(43)44)20-24(36)4-2)47-31-19-29(23-11-7-6-8-12-23)37-27-15-14-22(17-26(27)31)10-9-16-46-35(45)38-28/h4,6-12,14-15,17,19,24-25,28,30H,2-3,5,13,16,18,20-21H2,1H3,(H,38,45)(H,39,41)(H,43,44)/b10-9-/t24?,25-,28-,30+,36?/m1/s1
• InChIKey: GLKLYQHOHRNWJQ-IMYKHPQESA-N
• XLogP: 4.71
• TPSA: 147.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.72
LogP ≤ 5	4.71
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 1-[[(3R,5S,8R,13Z)-8-butyl-7,10-dioxo-20-phenyl-2,11-dioxa-6,9,19-triazatetracyclo[13.6.2.13,6.018,22]tetracosa-1(21),13,15(23),16,18(22),19-hexaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The IUPAC name of 1-[[(3R,5S,8R,13Z)-8-butyl-7,10-dioxo-20-phenyl-2,11-dioxa-6,9,19-triazatetracyclo[13.6.2.13,6.018,22]tetracosa-1(21),13,15(23),16,18(22),19-hexaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (CID 21176133) is 1-[[(3R,5S,8R,13Z)-8-butyl-7,10-dioxo-20-phenyl-2,11-dioxa-6,9,19-triazatetracyclo[13.6.2.13,6.018,22]tetracosa-1(21),13,15(23),16,18(22),19-hexaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[[(3R,5S,8R,13Z)-8-butyl-7,10-dioxo-20-phenyl-2,11-dioxa-6,9,19-triazatetracyclo[13.6.2.13,6.018,22]tetracosa-1(21),13,15(23),16,18(22),19-hexaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[[(3R,5S,8R,13Z)-8-butyl-7,10-dioxo-20-phenyl-2,11-dioxa-6,9,19-triazatetracyclo[13.6.2.13,6.018,22]tetracosa-1(21),13,15(23),16,18(22),19-hexaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is C=CC1CC1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H](CCCC)NC(=O)OC/C=C\c1ccc3nc(-c4ccccc4)cc(c3c1)O2)C(=O)O.

What is the InChIKey of 1-[[(3R,5S,8R,13Z)-8-butyl-7,10-dioxo-20-phenyl-2,11-dioxa-6,9,19-triazatetracyclo[13.6.2.13,6.018,22]tetracosa-1(21),13,15(23),16,18(22),19-hexaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The InChIKey is GLKLYQHOHRNWJQ-IMYKHPQESA-N. The full InChI is InChI=1S/C36H38N4O7/c1-3-5-13-28-33(42)40-21-25(18-30(40)32(41)39-36(34(43)44)20-24(36)4-2)47-31-19-29(23-11-7-6-8-12-23)37-27-15-14-22(17-26(27)31)10-9-16-46-35(45)38-28/h4,6-12,14-15,17,19,24-25,28,30H,2-3,5,13,16,18,20-21H2,1H3,(H,38,45)(H,39,41)(H,43,44)/b10-9-/t24?,25-,28-,30+,36?/m1/s1.

What are the key properties of 1-[[(3R,5S,8R,13Z)-8-butyl-7,10-dioxo-20-phenyl-2,11-dioxa-6,9,19-triazatetracyclo[13.6.2.13,6.018,22]tetracosa-1(21),13,15(23),16,18(22),19-hexaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

1-[[(3R,5S,8R,13Z)-8-butyl-7,10-dioxo-20-phenyl-2,11-dioxa-6,9,19-triazatetracyclo[13.6.2.13,6.018,22]tetracosa-1(21),13,15(23),16,18(22),19-hexaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid has a molecular weight of 638.72 g/mol, XLogP of 4.71, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(3R,5S,8R,13Z)-8-butyl-7,10-dioxo-20-phenyl-2,11-dioxa-6,9,19-triazatetracyclo[13.6.2.13,6.018,22]tetracosa-1(21),13,15(23),16,18(22),19-hexaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 21176133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).