(1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-methyl-7-(trifluoromethyl)-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione

C31H39F3N4O5 — CID 129154202

About (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-methyl-7-(trifluoromethyl)-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione

(1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-methyl-7-(trifluoromethyl)-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione (PubChem CID 129154202) has the molecular formula C31H39F3N4O5 and a molecular weight of 604.67 g/mol. Its IUPAC name is (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-methyl-7-(trifluoromethyl)-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione.

Molecular Properties

• Compound Name: (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-methyl-7-(trifluoromethyl)-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione
• PubChem CID: 129154202
• Molecular Formula: C31H39F3N4O5
• Molecular Weight: 604.67 g/mol
• Exact Mass: 604.29
• IUPAC Name: (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-methyl-7-(trifluoromethyl)-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione
• SMILES: CC(=O)[C@@H]1[C@H](C)[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(C(F)(F)F)cc3nc1O2
• InChI: InChI=1S/C31H39F3N4O5/c1-16-24-15-38(25(16)17(2)39)28(40)26(30(3,4)5)37-29(41)43-23-13-18(23)9-7-6-8-10-21-27(42-24)36-22-14-19(31(32,33)34)11-12-20(22)35-21/h11-12,14,16,18,23-26H,6-10,13,15H2,1-5H3,(H,37,41)/t16-,18-,23-,24+,25+,26-/m1/s1
• InChIKey: CGJQKEISNNNKFT-AOEMIPONSA-N
• XLogP: 5.48
• TPSA: 110.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.67
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-methyl-7-(trifluoromethyl)-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione?

The IUPAC name of (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-methyl-7-(trifluoromethyl)-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione (CID 129154202) is (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-methyl-7-(trifluoromethyl)-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione.

What is the SMILES notation for (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-methyl-7-(trifluoromethyl)-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione?

The canonical SMILES for (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-methyl-7-(trifluoromethyl)-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione is CC(=O)[C@@H]1[C@H](C)[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(C(F)(F)F)cc3nc1O2.

What is the InChIKey of (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-methyl-7-(trifluoromethyl)-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione?

The InChIKey is CGJQKEISNNNKFT-AOEMIPONSA-N. The full InChI is InChI=1S/C31H39F3N4O5/c1-16-24-15-38(25(16)17(2)39)28(40)26(30(3,4)5)37-29(41)43-23-13-18(23)9-7-6-8-10-21-27(42-24)36-22-14-19(31(32,33)34)11-12-20(22)35-21/h11-12,14,16,18,23-26H,6-10,13,15H2,1-5H3,(H,37,41)/t16-,18-,23-,24+,25+,26-/m1/s1.

What are the key properties of (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-methyl-7-(trifluoromethyl)-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione?

(1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-methyl-7-(trifluoromethyl)-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione has a molecular weight of 604.67 g/mol, XLogP of 5.48, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-methyl-7-(trifluoromethyl)-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione is sourced from PubChem (CID 129154202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).