(1R,18R,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-20-methyl-22,25-dioxo-2,21-dioxa-11,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-27-carboxamide

C40H53N5O9S — CID 56949261

About (1R,18R,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-20-methyl-22,25-dioxo-2,21-dioxa-11,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-27-carboxamide

(1R,18R,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-20-methyl-22,25-dioxo-2,21-dioxa-11,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-27-carboxamide (PubChem CID 56949261) has the molecular formula C40H53N5O9S and a molecular weight of 779.96 g/mol. Its IUPAC name is (1R,18R,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-20-methyl-22,25-dioxo-2,21-dioxa-11,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-27-carboxamide.

Molecular Properties

• Compound Name: (1R,18R,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-20-methyl-22,25-dioxo-2,21-dioxa-11,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-27-carboxamide
• PubChem CID: 56949261
• Molecular Formula: C40H53N5O9S
• Molecular Weight: 779.96 g/mol
• Exact Mass: 779.36
• IUPAC Name: (1R,18R,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-20-methyl-22,25-dioxo-2,21-dioxa-11,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-27-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)O[C@]1(C)C[C@H]1CCCCCc1nc3ccc(OC)cc3cc1O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C40H53N5O9S/c1-7-24-21-40(24,36(48)44-55(50,51)28-14-15-28)43-34(46)31-19-27-22-45(31)35(47)33(38(2,3)4)42-37(49)54-39(5)20-25(39)11-9-8-10-12-30-32(53-27)18-23-17-26(52-6)13-16-29(23)41-30/h7,13,16-18,24-25,27-28,31,33H,1,8-12,14-15,19-22H2,2-6H3,(H,42,49)(H,43,46)(H,44,48)/t24-,25-,27-,31+,33-,39-,40-/m1/s1
• InChIKey: CQNYLRVHHLHPTL-UGJCITRVSA-N
• XLogP: 4.30
• TPSA: 182.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	779.96
LogP ≤ 5	4.30
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,18R,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-20-methyl-22,25-dioxo-2,21-dioxa-11,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-27-carboxamide?

The IUPAC name of (1R,18R,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-20-methyl-22,25-dioxo-2,21-dioxa-11,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-27-carboxamide (CID 56949261) is (1R,18R,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-20-methyl-22,25-dioxo-2,21-dioxa-11,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-27-carboxamide.

What is the SMILES notation for (1R,18R,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-20-methyl-22,25-dioxo-2,21-dioxa-11,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-27-carboxamide?

The canonical SMILES for (1R,18R,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-20-methyl-22,25-dioxo-2,21-dioxa-11,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-27-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)O[C@]1(C)C[C@H]1CCCCCc1nc3ccc(OC)cc3cc1O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (1R,18R,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-20-methyl-22,25-dioxo-2,21-dioxa-11,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-27-carboxamide?

The InChIKey is CQNYLRVHHLHPTL-UGJCITRVSA-N. The full InChI is InChI=1S/C40H53N5O9S/c1-7-24-21-40(24,36(48)44-55(50,51)28-14-15-28)43-34(46)31-19-27-22-45(31)35(47)33(38(2,3)4)42-37(49)54-39(5)20-25(39)11-9-8-10-12-30-32(53-27)18-23-17-26(52-6)13-16-29(23)41-30/h7,13,16-18,24-25,27-28,31,33H,1,8-12,14-15,19-22H2,2-6H3,(H,42,49)(H,43,46)(H,44,48)/t24-,25-,27-,31+,33-,39-,40-/m1/s1.

What are the key properties of (1R,18R,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-20-methyl-22,25-dioxo-2,21-dioxa-11,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-27-carboxamide?

(1R,18R,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-20-methyl-22,25-dioxo-2,21-dioxa-11,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-27-carboxamide has a molecular weight of 779.96 g/mol, XLogP of 4.30, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18R,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-20-methyl-22,25-dioxo-2,21-dioxa-11,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-27-carboxamide is sourced from PubChem (CID 56949261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).