(1R,18R,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-11-[3-[(3,3-difluorocyclobutyl)amino]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

C45H60F2N6O9S — CID 86578674

About (1R,18R,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-11-[3-[(3,3-difluorocyclobutyl)amino]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,18R,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-11-[3-[(3,3-difluorocyclobutyl)amino]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 86578674) has the molecular formula C45H60F2N6O9S and a molecular weight of 899.07 g/mol. Its IUPAC name is (1R,18R,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-11-[3-[(3,3-difluorocyclobutyl)amino]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,18R,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-11-[3-[(3,3-difluorocyclobutyl)amino]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: 86578674
• Molecular Formula: C45H60F2N6O9S
• Molecular Weight: 899.07 g/mol
• Exact Mass: 898.41
• IUPAC Name: (1R,18R,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-11-[3-[(3,3-difluorocyclobutyl)amino]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=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]1C[C@H]1CCCCCc1c(nc3ccccc3c1OCCCNC1CC(F)(F)C1)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C45H60F2N6O9S/c1-5-27-22-45(27,41(56)52-63(58,59)30-16-17-30)51-38(54)34-21-29-25-53(34)40(55)37(43(2,3)4)50-42(57)62-35-20-26(35)12-7-6-8-14-32-36(31-13-9-10-15-33(31)49-39(32)61-29)60-19-11-18-48-28-23-44(46,47)24-28/h5,9-10,13,15,26-30,34-35,37,48H,1,6-8,11-12,14,16-25H2,2-4H3,(H,50,57)(H,51,54)(H,52,56)/t26-,27-,29-,34+,35-,37-,45-/m1/s1
• InChIKey: WOLCNDCSTUTIRO-MJWLEHRGSA-N
• XLogP: 5.05
• TPSA: 194.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	899.07
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	4
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,18R,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-11-[3-[(3,3-difluorocyclobutyl)amino]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,18R,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-11-[3-[(3,3-difluorocyclobutyl)amino]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 86578674) is (1R,18R,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-11-[3-[(3,3-difluorocyclobutyl)amino]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,18R,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-11-[3-[(3,3-difluorocyclobutyl)amino]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,18R,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-11-[3-[(3,3-difluorocyclobutyl)amino]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=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]1C[C@H]1CCCCCc1c(nc3ccccc3c1OCCCNC1CC(F)(F)C1)O2)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]-11-[3-[(3,3-difluorocyclobutyl)amino]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 WOLCNDCSTUTIRO-MJWLEHRGSA-N. The full InChI is InChI=1S/C45H60F2N6O9S/c1-5-27-22-45(27,41(56)52-63(58,59)30-16-17-30)51-38(54)34-21-29-25-53(34)40(55)37(43(2,3)4)50-42(57)62-35-20-26(35)12-7-6-8-14-32-36(31-13-9-10-15-33(31)49-39(32)61-29)60-19-11-18-48-28-23-44(46,47)24-28/h5,9-10,13,15,26-30,34-35,37,48H,1,6-8,11-12,14,16-25H2,2-4H3,(H,50,57)(H,51,54)(H,52,56)/t26-,27-,29-,34+,35-,37-,45-/m1/s1.

What are the key properties of (1R,18R,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-11-[3-[(3,3-difluorocyclobutyl)amino]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,18R,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-11-[3-[(3,3-difluorocyclobutyl)amino]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 899.07 g/mol, XLogP of 5.05, 12 rotatable bonds, 4 hydrogen bond donors, and 11 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]-11-[3-[(3,3-difluorocyclobutyl)amino]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 86578674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).