(1R,9E,19S,22S)-19-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,20-dioxo-7-phenyl-2,16-dioxa-4,18,21-triazatricyclo[19.2.1.03,8]tetracosa-3,5,7,9-tetraene-22-carboxamide

About (1R,9E,19S,22S)-19-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,20-dioxo-7-phenyl-2,16-dioxa-4,18,21-triazatricyclo[19.2.1.03,8]tetracosa-3,5,7,9-tetraene-22-carboxamide

(1R,9E,19S,22S)-19-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,20-dioxo-7-phenyl-2,16-dioxa-4,18,21-triazatricyclo[19.2.1.03,8]tetracosa-3,5,7,9-tetraene-22-carboxamide (PubChem CID 130347920) has the molecular formula C39H49N5O8S and a molecular weight of 747.92 g/mol. Its IUPAC name is (1R,9E,19S,22S)-19-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,20-dioxo-7-phenyl-2,16-dioxa-4,18,21-triazatricyclo[19.2.1.03,8]tetracosa-3,5,7,9-tetraene-22-carboxamide.

Molecular Properties

Compound Name	(1R,9E,19S,22S)-19-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,20-dioxo-7-phenyl-2,16-dioxa-4,18,21-triazatricyclo[19.2.1.03,8]tetracosa-3,5,7,9-tetraene-22-carboxamide
PubChem CID	130347920
Molecular Formula	C39H49N5O8S
Molecular Weight	747.92 g/mol
Exact Mass	747.33
IUPAC Name	(1R,9E,19S,22S)-19-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,20-dioxo-7-phenyl-2,16-dioxa-4,18,21-triazatricyclo[19.2.1.03,8]tetracosa-3,5,7,9-tetraene-22-carboxamide
SMILES	C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCC/C=C/c1c(-c3ccccc3)ccnc1O2)C(=O)NS(=O)(=O)C1CC1
InChI	InChI=1S/C39H49N5O8S/c1-5-26-23-39(26,36(47)43-53(49,50)28-17-18-28)42-33(45)31-22-27-24-44(31)35(46)32(38(2,3)4)41-37(48)51-21-13-8-6-7-12-16-30-29(19-20-40-34(30)52-27)25-14-10-9-11-15-25/h5,9-12,14-16,19-20,26-28,31-32H,1,6-8,13,17-18,21-24H2,2-4H3,(H,41,48)(H,42,45)(H,43,47)/b16-12+/t26?,27-,31+,32-,39-/m1/s1
InChIKey	RWKLALNHJNXGDW-HURRXNIQSA-N
XLogP	4.49
TPSA	173.10 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	7
Heavy Atoms	53
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	747.92
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R,9E,19S,22S)-19-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,20-dioxo-7-phenyl-2,16-dioxa-4,18,21-triazatricyclo[19.2.1.03,8]tetracosa-3,5,7,9-tetraene-22-carboxamide?

The IUPAC name of (1R,9E,19S,22S)-19-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,20-dioxo-7-phenyl-2,16-dioxa-4,18,21-triazatricyclo[19.2.1.03,8]tetracosa-3,5,7,9-tetraene-22-carboxamide (CID 130347920) is (1R,9E,19S,22S)-19-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,20-dioxo-7-phenyl-2,16-dioxa-4,18,21-triazatricyclo[19.2.1.03,8]tetracosa-3,5,7,9-tetraene-22-carboxamide.

What is the SMILES notation for (1R,9E,19S,22S)-19-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,20-dioxo-7-phenyl-2,16-dioxa-4,18,21-triazatricyclo[19.2.1.03,8]tetracosa-3,5,7,9-tetraene-22-carboxamide?

The canonical SMILES for (1R,9E,19S,22S)-19-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,20-dioxo-7-phenyl-2,16-dioxa-4,18,21-triazatricyclo[19.2.1.03,8]tetracosa-3,5,7,9-tetraene-22-carboxamide is C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCC/C=C/c1c(-c3ccccc3)ccnc1O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (1R,9E,19S,22S)-19-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,20-dioxo-7-phenyl-2,16-dioxa-4,18,21-triazatricyclo[19.2.1.03,8]tetracosa-3,5,7,9-tetraene-22-carboxamide?

The InChIKey is RWKLALNHJNXGDW-HURRXNIQSA-N. The full InChI is InChI=1S/C39H49N5O8S/c1-5-26-23-39(26,36(47)43-53(49,50)28-17-18-28)42-33(45)31-22-27-24-44(31)35(46)32(38(2,3)4)41-37(48)51-21-13-8-6-7-12-16-30-29(19-20-40-34(30)52-27)25-14-10-9-11-15-25/h5,9-12,14-16,19-20,26-28,31-32H,1,6-8,13,17-18,21-24H2,2-4H3,(H,41,48)(H,42,45)(H,43,47)/b16-12+/t26?,27-,31+,32-,39-/m1/s1.

What are the key properties of (1R,9E,19S,22S)-19-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,20-dioxo-7-phenyl-2,16-dioxa-4,18,21-triazatricyclo[19.2.1.03,8]tetracosa-3,5,7,9-tetraene-22-carboxamide?

(1R,9E,19S,22S)-19-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,20-dioxo-7-phenyl-2,16-dioxa-4,18,21-triazatricyclo[19.2.1.03,8]tetracosa-3,5,7,9-tetraene-22-carboxamide has a molecular weight of 747.92 g/mol, XLogP of 4.49, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9E,19S,22S)-19-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,20-dioxo-7-phenyl-2,16-dioxa-4,18,21-triazatricyclo[19.2.1.03,8]tetracosa-3,5,7,9-tetraene-22-carboxamide is sourced from PubChem (CID 130347920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).