(1R,24S)-24-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,22,25-trioxo-2,12,21-trioxa-4,23,26-triazatetracyclo[24.2.1.14,7.06,11]triaconta-6,8,10-triene-27-carboxamide

C38H53N5O10S — CID 90297992

About (1R,24S)-24-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,22,25-trioxo-2,12,21-trioxa-4,23,26-triazatetracyclo[24.2.1.14,7.06,11]triaconta-6,8,10-triene-27-carboxamide

(1R,24S)-24-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,22,25-trioxo-2,12,21-trioxa-4,23,26-triazatetracyclo[24.2.1.14,7.06,11]triaconta-6,8,10-triene-27-carboxamide (PubChem CID 90297992) has the molecular formula C38H53N5O10S and a molecular weight of 771.93 g/mol. Its IUPAC name is (1R,24S)-24-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,22,25-trioxo-2,12,21-trioxa-4,23,26-triazatetracyclo[24.2.1.14,7.06,11]triaconta-6,8,10-triene-27-carboxamide.

Molecular Properties

• Compound Name: (1R,24S)-24-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,22,25-trioxo-2,12,21-trioxa-4,23,26-triazatetracyclo[24.2.1.14,7.06,11]triaconta-6,8,10-triene-27-carboxamide
• PubChem CID: 90297992
• Molecular Formula: C38H53N5O10S
• Molecular Weight: 771.93 g/mol
• Exact Mass: 771.35
• IUPAC Name: (1R,24S)-24-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,22,25-trioxo-2,12,21-trioxa-4,23,26-triazatetracyclo[24.2.1.14,7.06,11]triaconta-6,8,10-triene-27-carboxamide
• SMILES: C=C[C@H]1C[C@@]1(NC(=O)C1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCCCCOc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C38H53N5O10S/c1-5-25-20-38(25,34(46)41-54(49,50)27-15-16-27)40-32(44)29-19-26-22-43(29)33(45)31(37(2,3)4)39-35(47)52-18-11-9-7-6-8-10-17-51-30-14-12-13-24-21-42(23-28(24)30)36(48)53-26/h5,12-14,25-27,29,31H,1,6-11,15-23H2,2-4H3,(H,39,47)(H,40,44)(H,41,46)/t25-,26+,29?,31+,38-/m0/s1
• InChIKey: YLZWOQFTRBSCIO-PZCRBHCNSA-N
• XLogP: 3.65
• TPSA: 189.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	771.93
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,24S)-24-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,22,25-trioxo-2,12,21-trioxa-4,23,26-triazatetracyclo[24.2.1.14,7.06,11]triaconta-6,8,10-triene-27-carboxamide?

The IUPAC name of (1R,24S)-24-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,22,25-trioxo-2,12,21-trioxa-4,23,26-triazatetracyclo[24.2.1.14,7.06,11]triaconta-6,8,10-triene-27-carboxamide (CID 90297992) is (1R,24S)-24-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,22,25-trioxo-2,12,21-trioxa-4,23,26-triazatetracyclo[24.2.1.14,7.06,11]triaconta-6,8,10-triene-27-carboxamide.

What is the SMILES notation for (1R,24S)-24-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,22,25-trioxo-2,12,21-trioxa-4,23,26-triazatetracyclo[24.2.1.14,7.06,11]triaconta-6,8,10-triene-27-carboxamide?

The canonical SMILES for (1R,24S)-24-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,22,25-trioxo-2,12,21-trioxa-4,23,26-triazatetracyclo[24.2.1.14,7.06,11]triaconta-6,8,10-triene-27-carboxamide is C=C[C@H]1C[C@@]1(NC(=O)C1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCCCCOc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (1R,24S)-24-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,22,25-trioxo-2,12,21-trioxa-4,23,26-triazatetracyclo[24.2.1.14,7.06,11]triaconta-6,8,10-triene-27-carboxamide?

The InChIKey is YLZWOQFTRBSCIO-PZCRBHCNSA-N. The full InChI is InChI=1S/C38H53N5O10S/c1-5-25-20-38(25,34(46)41-54(49,50)27-15-16-27)40-32(44)29-19-26-22-43(29)33(45)31(37(2,3)4)39-35(47)52-18-11-9-7-6-8-10-17-51-30-14-12-13-24-21-42(23-28(24)30)36(48)53-26/h5,12-14,25-27,29,31H,1,6-11,15-23H2,2-4H3,(H,39,47)(H,40,44)(H,41,46)/t25-,26+,29?,31+,38-/m0/s1.

What are the key properties of (1R,24S)-24-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,22,25-trioxo-2,12,21-trioxa-4,23,26-triazatetracyclo[24.2.1.14,7.06,11]triaconta-6,8,10-triene-27-carboxamide?

(1R,24S)-24-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,22,25-trioxo-2,12,21-trioxa-4,23,26-triazatetracyclo[24.2.1.14,7.06,11]triaconta-6,8,10-triene-27-carboxamide has a molecular weight of 771.93 g/mol, XLogP of 3.65, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,24S)-24-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,22,25-trioxo-2,12,21-trioxa-4,23,26-triazatetracyclo[24.2.1.14,7.06,11]triaconta-6,8,10-triene-27-carboxamide is sourced from PubChem (CID 90297992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).