(1R,21S,24S)-21-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,19,22-trioxo-2-oxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide

C37H49N5O8S — CID 90810264

About (1R,21S,24S)-21-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,19,22-trioxo-2-oxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide

(1R,21S,24S)-21-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,19,22-trioxo-2-oxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide (PubChem CID 90810264) has the molecular formula C37H49N5O8S and a molecular weight of 723.89 g/mol. Its IUPAC name is (1R,21S,24S)-21-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,19,22-trioxo-2-oxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide.

Molecular Properties

• Compound Name: (1R,21S,24S)-21-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,19,22-trioxo-2-oxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide
• PubChem CID: 90810264
• Molecular Formula: C37H49N5O8S
• Molecular Weight: 723.89 g/mol
• Exact Mass: 723.33
• IUPAC Name: (1R,21S,24S)-21-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,19,22-trioxo-2-oxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](CCCC)NC(=O)CCCCCC=Cc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C37H49N5O8S/c1-3-5-15-30-34(45)42-22-27(19-31(42)33(44)39-37(20-26(37)4-2)35(46)40-51(48,49)28-17-18-28)50-36(47)41-21-25-14-11-13-24(29(25)23-41)12-9-7-6-8-10-16-32(43)38-30/h4,9,11-14,26-28,30-31H,2-3,5-8,10,15-23H2,1H3,(H,38,43)(H,39,44)(H,40,46)/t26-,27-,30+,31+,37-/m1/s1
• InChIKey: DLYFEFCLAZQGPI-KDOFCUDYSA-N
• XLogP: 3.43
• TPSA: 171.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	723.89
LogP ≤ 5	3.43
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,21S,24S)-21-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,19,22-trioxo-2-oxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide?

The IUPAC name of (1R,21S,24S)-21-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,19,22-trioxo-2-oxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide (CID 90810264) is (1R,21S,24S)-21-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,19,22-trioxo-2-oxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide.

What is the SMILES notation for (1R,21S,24S)-21-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,19,22-trioxo-2-oxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide?

The canonical SMILES for (1R,21S,24S)-21-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,19,22-trioxo-2-oxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](CCCC)NC(=O)CCCCCC=Cc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (1R,21S,24S)-21-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,19,22-trioxo-2-oxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide?

The InChIKey is DLYFEFCLAZQGPI-KDOFCUDYSA-N. The full InChI is InChI=1S/C37H49N5O8S/c1-3-5-15-30-34(45)42-22-27(19-31(42)33(44)39-37(20-26(37)4-2)35(46)40-51(48,49)28-17-18-28)50-36(47)41-21-25-14-11-13-24(29(25)23-41)12-9-7-6-8-10-16-32(43)38-30/h4,9,11-14,26-28,30-31H,2-3,5-8,10,15-23H2,1H3,(H,38,43)(H,39,44)(H,40,46)/t26-,27-,30+,31+,37-/m1/s1.

What are the key properties of (1R,21S,24S)-21-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,19,22-trioxo-2-oxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide?

(1R,21S,24S)-21-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,19,22-trioxo-2-oxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide has a molecular weight of 723.89 g/mol, XLogP of 3.43, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,21S,24S)-21-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,19,22-trioxo-2-oxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide is sourced from PubChem (CID 90810264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).