(1R,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-11-methoxy-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide

C40H53N5O9S — CID 121307087

About (1R,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-11-methoxy-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide

(1R,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-11-methoxy-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide (PubChem CID 121307087) has the molecular formula C40H53N5O9S and a molecular weight of 779.96 g/mol. Its IUPAC name is (1R,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-11-methoxy-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide.

Molecular Properties

• Compound Name: (1R,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-11-methoxy-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide
• PubChem CID: 121307087
• Molecular Formula: C40H53N5O9S
• Molecular Weight: 779.96 g/mol
• Exact Mass: 779.36
• IUPAC Name: (1R,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-11-methoxy-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-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@@H]1CC1CCCCCc1c(nc3ccccc3c1OC)O2)C(=O)NS(=O)(=O)C1(C)CC1
• InChI: InChI=1S/C40H53N5O9S/c1-7-24-21-40(24,36(48)44-55(50,51)39(5)17-18-39)43-33(46)29-20-25-22-45(29)35(47)32(38(2,3)4)42-37(49)54-30-19-23(30)13-9-8-10-15-27-31(52-6)26-14-11-12-16-28(26)41-34(27)53-25/h7,11-12,14,16,23-25,29-30,32H,1,8-10,13,15,17-22H2,2-6H3,(H,42,49)(H,43,46)(H,44,48)/t23?,24-,25-,29+,30-,32-,40-/m1/s1
• InChIKey: FYHVBCDJVLENRV-VWAMERGWSA-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,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-11-methoxy-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide?

The IUPAC name of (1R,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-11-methoxy-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide (CID 121307087) is (1R,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-11-methoxy-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide.

What is the SMILES notation for (1R,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-11-methoxy-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide?

The canonical SMILES for (1R,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-11-methoxy-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-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@@H]1CC1CCCCCc1c(nc3ccccc3c1OC)O2)C(=O)NS(=O)(=O)C1(C)CC1.

What is the InChIKey of (1R,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-11-methoxy-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide?

The InChIKey is FYHVBCDJVLENRV-VWAMERGWSA-N. The full InChI is InChI=1S/C40H53N5O9S/c1-7-24-21-40(24,36(48)44-55(50,51)39(5)17-18-39)43-33(46)29-20-25-22-45(29)35(47)32(38(2,3)4)42-37(49)54-30-19-23(30)13-9-8-10-15-27-31(52-6)26-14-11-12-16-28(26)41-34(27)53-25/h7,11-12,14,16,23-25,29-30,32H,1,8-10,13,15,17-22H2,2-6H3,(H,42,49)(H,43,46)(H,44,48)/t23?,24-,25-,29+,30-,32-,40-/m1/s1.

What are the key properties of (1R,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-11-methoxy-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide?

(1R,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-11-methoxy-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-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,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-11-methoxy-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide is sourced from PubChem (CID 121307087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).