(1R,19S,22S)-19-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,20-dioxo-2,16-dioxa-18,21-diazatricyclo[19.2.1.03,8]tetracosa-3,5,7-triene-22-carboxamide

C34H48N4O8S — CID 25142861

About (1R,19S,22S)-19-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,20-dioxo-2,16-dioxa-18,21-diazatricyclo[19.2.1.03,8]tetracosa-3,5,7-triene-22-carboxamide

(1R,19S,22S)-19-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,20-dioxo-2,16-dioxa-18,21-diazatricyclo[19.2.1.03,8]tetracosa-3,5,7-triene-22-carboxamide (PubChem CID 25142861) has the molecular formula C34H48N4O8S and a molecular weight of 672.85 g/mol. Its IUPAC name is (1R,19S,22S)-19-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,20-dioxo-2,16-dioxa-18,21-diazatricyclo[19.2.1.03,8]tetracosa-3,5,7-triene-22-carboxamide.

Molecular Properties

• Compound Name: (1R,19S,22S)-19-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,20-dioxo-2,16-dioxa-18,21-diazatricyclo[19.2.1.03,8]tetracosa-3,5,7-triene-22-carboxamide
• PubChem CID: 25142861
• Molecular Formula: C34H48N4O8S
• Molecular Weight: 672.85 g/mol
• Exact Mass: 672.32
• IUPAC Name: (1R,19S,22S)-19-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,20-dioxo-2,16-dioxa-18,21-diazatricyclo[19.2.1.03,8]tetracosa-3,5,7-triene-22-carboxamide
• SMILES: C=C[C@H]1C[C@@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](CCCC)NC(=O)OCCCCCCCc1ccccc1O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C34H48N4O8S/c1-3-5-15-27-31(40)38-22-25(46-29-16-11-10-14-23(29)13-9-7-6-8-12-19-45-33(42)35-27)20-28(38)30(39)36-34(21-24(34)4-2)32(41)37-47(43,44)26-17-18-26/h4,10-11,14,16,24-28H,2-3,5-9,12-13,15,17-22H2,1H3,(H,35,42)(H,36,39)(H,37,41)/t24-,25+,27-,28-,34-/m0/s1
• InChIKey: LHHJTAROIVHXTJ-WQLUMJTHSA-N
• XLogP: 3.50
• TPSA: 160.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.85
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,19S,22S)-19-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,20-dioxo-2,16-dioxa-18,21-diazatricyclo[19.2.1.03,8]tetracosa-3,5,7-triene-22-carboxamide?

The IUPAC name of (1R,19S,22S)-19-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,20-dioxo-2,16-dioxa-18,21-diazatricyclo[19.2.1.03,8]tetracosa-3,5,7-triene-22-carboxamide (CID 25142861) is (1R,19S,22S)-19-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,20-dioxo-2,16-dioxa-18,21-diazatricyclo[19.2.1.03,8]tetracosa-3,5,7-triene-22-carboxamide.

What is the SMILES notation for (1R,19S,22S)-19-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,20-dioxo-2,16-dioxa-18,21-diazatricyclo[19.2.1.03,8]tetracosa-3,5,7-triene-22-carboxamide?

The canonical SMILES for (1R,19S,22S)-19-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,20-dioxo-2,16-dioxa-18,21-diazatricyclo[19.2.1.03,8]tetracosa-3,5,7-triene-22-carboxamide is C=C[C@H]1C[C@@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](CCCC)NC(=O)OCCCCCCCc1ccccc1O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (1R,19S,22S)-19-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,20-dioxo-2,16-dioxa-18,21-diazatricyclo[19.2.1.03,8]tetracosa-3,5,7-triene-22-carboxamide?

The InChIKey is LHHJTAROIVHXTJ-WQLUMJTHSA-N. The full InChI is InChI=1S/C34H48N4O8S/c1-3-5-15-27-31(40)38-22-25(46-29-16-11-10-14-23(29)13-9-7-6-8-12-19-45-33(42)35-27)20-28(38)30(39)36-34(21-24(34)4-2)32(41)37-47(43,44)26-17-18-26/h4,10-11,14,16,24-28H,2-3,5-9,12-13,15,17-22H2,1H3,(H,35,42)(H,36,39)(H,37,41)/t24-,25+,27-,28-,34-/m0/s1.

What are the key properties of (1R,19S,22S)-19-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,20-dioxo-2,16-dioxa-18,21-diazatricyclo[19.2.1.03,8]tetracosa-3,5,7-triene-22-carboxamide?

(1R,19S,22S)-19-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,20-dioxo-2,16-dioxa-18,21-diazatricyclo[19.2.1.03,8]tetracosa-3,5,7-triene-22-carboxamide has a molecular weight of 672.85 g/mol, XLogP of 3.50, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,19S,22S)-19-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,20-dioxo-2,16-dioxa-18,21-diazatricyclo[19.2.1.03,8]tetracosa-3,5,7-triene-22-carboxamide is sourced from PubChem (CID 25142861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).