(1R,20R,24S,27S)-24-tert-butyl-N-[(1R)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-11-[3-(3-fluoroazetidin-1-yl)propoxy]-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

C45H61FN6O9S — CID 147802495

About (1R,20R,24S,27S)-24-tert-butyl-N-[(1R)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-11-[3-(3-fluoroazetidin-1-yl)propoxy]-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)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-11-[3-(3-fluoroazetidin-1-yl)propoxy]-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 147802495) has the molecular formula C45H61FN6O9S and a molecular weight of 881.08 g/mol. Its IUPAC name is (1R,20R,24S,27S)-24-tert-butyl-N-[(1R)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-11-[3-(3-fluoroazetidin-1-yl)propoxy]-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)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-11-[3-(3-fluoroazetidin-1-yl)propoxy]-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: 147802495
• Molecular Formula: C45H61FN6O9S
• Molecular Weight: 881.08 g/mol
• Exact Mass: 880.42
• IUPAC Name: (1R,20R,24S,27S)-24-tert-butyl-N-[(1R)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-11-[3-(3-fluoroazetidin-1-yl)propoxy]-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=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1CC1CCCCCc1c(nc3ccccc3c1OCCCN1CC(F)C1)O2)C(=O)NS(=O)(=O)C1(C)CC1
• InChI: InChI=1S/C45H61FN6O9S/c1-6-28-23-45(28,41(55)50-62(57,58)44(5)17-18-44)49-38(53)34-22-30-26-52(34)40(54)37(43(2,3)4)48-42(56)61-35-21-27(35)13-8-7-9-15-32-36(59-20-12-19-51-24-29(46)25-51)31-14-10-11-16-33(31)47-39(32)60-30/h6,10-11,14,16,27-30,34-35,37H,1,7-9,12-13,15,17-26H2,2-5H3,(H,48,56)(H,49,53)(H,50,55)/t27?,28?,30-,34+,35-,37-,45-/m1/s1
• InChIKey: HLUBRIVXBDKEOV-RKRWPTNRSA-N
• XLogP: 4.71
• TPSA: 185.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.08
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-11-[3-(3-fluoroazetidin-1-yl)propoxy]-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)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-11-[3-(3-fluoroazetidin-1-yl)propoxy]-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 147802495) is (1R,20R,24S,27S)-24-tert-butyl-N-[(1R)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-11-[3-(3-fluoroazetidin-1-yl)propoxy]-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)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-11-[3-(3-fluoroazetidin-1-yl)propoxy]-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)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-11-[3-(3-fluoroazetidin-1-yl)propoxy]-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=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1CC1CCCCCc1c(nc3ccccc3c1OCCCN1CC(F)C1)O2)C(=O)NS(=O)(=O)C1(C)CC1.

What is the InChIKey of (1R,20R,24S,27S)-24-tert-butyl-N-[(1R)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-11-[3-(3-fluoroazetidin-1-yl)propoxy]-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 HLUBRIVXBDKEOV-RKRWPTNRSA-N. The full InChI is InChI=1S/C45H61FN6O9S/c1-6-28-23-45(28,41(55)50-62(57,58)44(5)17-18-44)49-38(53)34-22-30-26-52(34)40(54)37(43(2,3)4)48-42(56)61-35-21-27(35)13-8-7-9-15-32-36(59-20-12-19-51-24-29(46)25-51)31-14-10-11-16-33(31)47-39(32)60-30/h6,10-11,14,16,27-30,34-35,37H,1,7-9,12-13,15,17-26H2,2-5H3,(H,48,56)(H,49,53)(H,50,55)/t27?,28?,30-,34+,35-,37-,45-/m1/s1.

What are the key properties of (1R,20R,24S,27S)-24-tert-butyl-N-[(1R)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-11-[3-(3-fluoroazetidin-1-yl)propoxy]-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)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-11-[3-(3-fluoroazetidin-1-yl)propoxy]-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 881.08 g/mol, XLogP of 4.71, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,20R,24S,27S)-24-tert-butyl-N-[(1R)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-11-[3-(3-fluoroazetidin-1-yl)propoxy]-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 147802495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).