(1R,19S,22S)-19-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,20-dioxo-2,16-dioxa-4,18,21-triazatricyclo[19.2.1.03,8]tetracosa-3(8),4,6,9-tetraene-22-carboxamide

C33H45N5O8S — CID 68589701

About (1R,19S,22S)-19-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,20-dioxo-2,16-dioxa-4,18,21-triazatricyclo[19.2.1.03,8]tetracosa-3(8),4,6,9-tetraene-22-carboxamide

(1R,19S,22S)-19-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,20-dioxo-2,16-dioxa-4,18,21-triazatricyclo[19.2.1.03,8]tetracosa-3(8),4,6,9-tetraene-22-carboxamide (PubChem CID 68589701) has the molecular formula C33H45N5O8S and a molecular weight of 671.82 g/mol. Its IUPAC name is (1R,19S,22S)-19-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,20-dioxo-2,16-dioxa-4,18,21-triazatricyclo[19.2.1.03,8]tetracosa-3(8),4,6,9-tetraene-22-carboxamide.

Molecular Properties

• Compound Name: (1R,19S,22S)-19-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,20-dioxo-2,16-dioxa-4,18,21-triazatricyclo[19.2.1.03,8]tetracosa-3(8),4,6,9-tetraene-22-carboxamide
• PubChem CID: 68589701
• Molecular Formula: C33H45N5O8S
• Molecular Weight: 671.82 g/mol
• Exact Mass: 671.30
• IUPAC Name: (1R,19S,22S)-19-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,20-dioxo-2,16-dioxa-4,18,21-triazatricyclo[19.2.1.03,8]tetracosa-3(8),4,6,9-tetraene-22-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCC=Cc1cccnc1O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C33H45N5O8S/c1-5-22-19-33(22,30(41)37-47(43,44)24-14-15-24)36-27(39)25-18-23-20-38(25)29(40)26(32(2,3)4)35-31(42)45-17-10-8-6-7-9-12-21-13-11-16-34-28(21)46-23/h5,9,11-13,16,22-26H,1,6-8,10,14-15,17-20H2,2-4H3,(H,35,42)(H,36,39)(H,37,41)/t22-,23-,25+,26-,33-/m1/s1
• InChIKey: PHULNVMLQCKHEF-FNURFKOZSA-N
• XLogP: 2.83
• TPSA: 173.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	671.82
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,20-dioxo-2,16-dioxa-4,18,21-triazatricyclo[19.2.1.03,8]tetracosa-3(8),4,6,9-tetraene-22-carboxamide?

The IUPAC name of (1R,19S,22S)-19-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,20-dioxo-2,16-dioxa-4,18,21-triazatricyclo[19.2.1.03,8]tetracosa-3(8),4,6,9-tetraene-22-carboxamide (CID 68589701) is (1R,19S,22S)-19-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,20-dioxo-2,16-dioxa-4,18,21-triazatricyclo[19.2.1.03,8]tetracosa-3(8),4,6,9-tetraene-22-carboxamide.

What is the SMILES notation for (1R,19S,22S)-19-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,20-dioxo-2,16-dioxa-4,18,21-triazatricyclo[19.2.1.03,8]tetracosa-3(8),4,6,9-tetraene-22-carboxamide?

The canonical SMILES for (1R,19S,22S)-19-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,20-dioxo-2,16-dioxa-4,18,21-triazatricyclo[19.2.1.03,8]tetracosa-3(8),4,6,9-tetraene-22-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCC=Cc1cccnc1O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (1R,19S,22S)-19-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,20-dioxo-2,16-dioxa-4,18,21-triazatricyclo[19.2.1.03,8]tetracosa-3(8),4,6,9-tetraene-22-carboxamide?

The InChIKey is PHULNVMLQCKHEF-FNURFKOZSA-N. The full InChI is InChI=1S/C33H45N5O8S/c1-5-22-19-33(22,30(41)37-47(43,44)24-14-15-24)36-27(39)25-18-23-20-38(25)29(40)26(32(2,3)4)35-31(42)45-17-10-8-6-7-9-12-21-13-11-16-34-28(21)46-23/h5,9,11-13,16,22-26H,1,6-8,10,14-15,17-20H2,2-4H3,(H,35,42)(H,36,39)(H,37,41)/t22-,23-,25+,26-,33-/m1/s1.

What are the key properties of (1R,19S,22S)-19-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,20-dioxo-2,16-dioxa-4,18,21-triazatricyclo[19.2.1.03,8]tetracosa-3(8),4,6,9-tetraene-22-carboxamide?

(1R,19S,22S)-19-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,20-dioxo-2,16-dioxa-4,18,21-triazatricyclo[19.2.1.03,8]tetracosa-3(8),4,6,9-tetraene-22-carboxamide has a molecular weight of 671.82 g/mol, XLogP of 2.83, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,19S,22S)-19-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,20-dioxo-2,16-dioxa-4,18,21-triazatricyclo[19.2.1.03,8]tetracosa-3(8),4,6,9-tetraene-22-carboxamide is sourced from PubChem (CID 68589701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).