(1R,17R,21R,25S,28S,29S)-25-tert-butyl-28-(cyclopropanecarbonyl)-29-methyl-7-(trifluoromethyl)-2,22-dioxa-4,11,24,27-tetrazahexacyclo[25.2.1.03,12.05,10.017,19.019,21]triaconta-3,5(10),6,8,11-pentaene-23,26-dione

C34H41F3N4O5 — CID 163497764

IUPAC(1R,17R,21R,25S,28S,29S)-25-tert-butyl-28-(cyclopropanecarbonyl)-29-methyl-7-(trifluoromethyl)-2,22-dioxa-4,11,24,27-tetrazahexacyclo[25.2.1.03,12.05,10.017,19.019,21]triaconta-3,5(10),6,8,11-pentaene-23,26-dione
SMILESC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3CC34C[C@H]4CCCCc3nc4ccc(C(F)(F)F)cc4nc3O2)[C@@H]1C(=O)C1CC1
InChIInChI=1S/C34H41F3N4O5/c1-17-24-16-41(26(17)27(42)18-9-10-18)30(43)28(32(2,3)4)40-31(44)46-25-15-33(25)14-20(33)7-5-6-8-22-29(45-24)39-23-13-19(34(35,36)37)11-12-21(23)38-22/h11-13,17-18,20,24-26,28H,5-10,14-16H2,1-4H3,(H,40,44)/t17-,20-,24+,25-,26+,28-,33?/m1/s1
InChIKeyCSDXYBYDJKJXNR-SQTWKFJGSA-N
MW642.72 g/mol
LogP5.87
Rot. Bonds2

About (1R,17R,21R,25S,28S,29S)-25-tert-butyl-28-(cyclopropanecarbonyl)-29-methyl-7-(trifluoromethyl)-2,22-dioxa-4,11,24,27-tetrazahexacyclo[25.2.1.03,12.05,10.017,19.019,21]triaconta-3,5(10),6,8,11-pentaene-23,26-dione

(1R,17R,21R,25S,28S,29S)-25-tert-butyl-28-(cyclopropanecarbonyl)-29-methyl-7-(trifluoromethyl)-2,22-dioxa-4,11,24,27-tetrazahexacyclo[25.2.1.03,12.05,10.017,19.019,21]triaconta-3,5(10),6,8,11-pentaene-23,26-dione (PubChem CID 163497764) has the molecular formula C34H41F3N4O5 and a molecular weight of 642.72 g/mol. Its IUPAC name is (1R,17R,21R,25S,28S,29S)-25-tert-butyl-28-(cyclopropanecarbonyl)-29-methyl-7-(trifluoromethyl)-2,22-dioxa-4,11,24,27-tetrazahexacyclo[25.2.1.03,12.05,10.017,19.019,21]triaconta-3,5(10),6,8,11-pentaene-23,26-dione.

Molecular Properties

Compound Name(1R,17R,21R,25S,28S,29S)-25-tert-butyl-28-(cyclopropanecarbonyl)-29-methyl-7-(trifluoromethyl)-2,22-dioxa-4,11,24,27-tetrazahexacyclo[25.2.1.03,12.05,10.017,19.019,21]triaconta-3,5(10),6,8,11-pentaene-23,26-dione
PubChem CID163497764
Molecular FormulaC34H41F3N4O5
Molecular Weight642.72 g/mol
Exact Mass642.30
IUPAC Name(1R,17R,21R,25S,28S,29S)-25-tert-butyl-28-(cyclopropanecarbonyl)-29-methyl-7-(trifluoromethyl)-2,22-dioxa-4,11,24,27-tetrazahexacyclo[25.2.1.03,12.05,10.017,19.019,21]triaconta-3,5(10),6,8,11-pentaene-23,26-dione
SMILESC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3CC34C[C@H]4CCCCc3nc4ccc(C(F)(F)F)cc4nc3O2)[C@@H]1C(=O)C1CC1
InChIInChI=1S/C34H41F3N4O5/c1-17-24-16-41(26(17)27(42)18-9-10-18)30(43)28(32(2,3)4)40-31(44)46-25-15-33(25)14-20(33)7-5-6-8-22-29(45-24)39-23-13-19(34(35,36)37)11-12-21(23)38-22/h11-13,17-18,20,24-26,28H,5-10,14-16H2,1-4H3,(H,40,44)/t17-,20-,24+,25-,26+,28-,33?/m1/s1
InChIKeyCSDXYBYDJKJXNR-SQTWKFJGSA-N
XLogP5.87
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.72
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,17R,21R,25S,28S,29S)-25-tert-butyl-28-(cyclopropanecarbonyl)-29-methyl-7-(trifluoromethyl)-2,22-dioxa-4,11,24,27-tetrazahexacyclo[25.2.1.03,12.05,10.017,19.019,21]triaconta-3,5(10),6,8,11-pentaene-23,26-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,17R,21R,25S,28S,29S)-25-tert-butyl-28-(cyclopropanecarbonyl)-29-methyl-7-(trifluoromethyl)-2,22-dioxa-4,11,24,27-tetrazahexacyclo[25.2.1.03,12.05,10.017,19.019,21]triaconta-3,5(10),6,8,11-pentaene-23,26-dione?
The IUPAC name of (1R,17R,21R,25S,28S,29S)-25-tert-butyl-28-(cyclopropanecarbonyl)-29-methyl-7-(trifluoromethyl)-2,22-dioxa-4,11,24,27-tetrazahexacyclo[25.2.1.03,12.05,10.017,19.019,21]triaconta-3,5(10),6,8,11-pentaene-23,26-dione (CID 163497764) is (1R,17R,21R,25S,28S,29S)-25-tert-butyl-28-(cyclopropanecarbonyl)-29-methyl-7-(trifluoromethyl)-2,22-dioxa-4,11,24,27-tetrazahexacyclo[25.2.1.03,12.05,10.017,19.019,21]triaconta-3,5(10),6,8,11-pentaene-23,26-dione.
What is the SMILES notation for (1R,17R,21R,25S,28S,29S)-25-tert-butyl-28-(cyclopropanecarbonyl)-29-methyl-7-(trifluoromethyl)-2,22-dioxa-4,11,24,27-tetrazahexacyclo[25.2.1.03,12.05,10.017,19.019,21]triaconta-3,5(10),6,8,11-pentaene-23,26-dione?
The canonical SMILES for (1R,17R,21R,25S,28S,29S)-25-tert-butyl-28-(cyclopropanecarbonyl)-29-methyl-7-(trifluoromethyl)-2,22-dioxa-4,11,24,27-tetrazahexacyclo[25.2.1.03,12.05,10.017,19.019,21]triaconta-3,5(10),6,8,11-pentaene-23,26-dione is C[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3CC34C[C@H]4CCCCc3nc4ccc(C(F)(F)F)cc4nc3O2)[C@@H]1C(=O)C1CC1.
What is the InChIKey of (1R,17R,21R,25S,28S,29S)-25-tert-butyl-28-(cyclopropanecarbonyl)-29-methyl-7-(trifluoromethyl)-2,22-dioxa-4,11,24,27-tetrazahexacyclo[25.2.1.03,12.05,10.017,19.019,21]triaconta-3,5(10),6,8,11-pentaene-23,26-dione?
The InChIKey is CSDXYBYDJKJXNR-SQTWKFJGSA-N. The full InChI is InChI=1S/C34H41F3N4O5/c1-17-24-16-41(26(17)27(42)18-9-10-18)30(43)28(32(2,3)4)40-31(44)46-25-15-33(25)14-20(33)7-5-6-8-22-29(45-24)39-23-13-19(34(35,36)37)11-12-21(23)38-22/h11-13,17-18,20,24-26,28H,5-10,14-16H2,1-4H3,(H,40,44)/t17-,20-,24+,25-,26+,28-,33?/m1/s1.
What are the key properties of (1R,17R,21R,25S,28S,29S)-25-tert-butyl-28-(cyclopropanecarbonyl)-29-methyl-7-(trifluoromethyl)-2,22-dioxa-4,11,24,27-tetrazahexacyclo[25.2.1.03,12.05,10.017,19.019,21]triaconta-3,5(10),6,8,11-pentaene-23,26-dione?
(1R,17R,21R,25S,28S,29S)-25-tert-butyl-28-(cyclopropanecarbonyl)-29-methyl-7-(trifluoromethyl)-2,22-dioxa-4,11,24,27-tetrazahexacyclo[25.2.1.03,12.05,10.017,19.019,21]triaconta-3,5(10),6,8,11-pentaene-23,26-dione has a molecular weight of 642.72 g/mol, XLogP of 5.87, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,17R,21R,25S,28S,29S)-25-tert-butyl-28-(cyclopropanecarbonyl)-29-methyl-7-(trifluoromethyl)-2,22-dioxa-4,11,24,27-tetrazahexacyclo[25.2.1.03,12.05,10.017,19.019,21]triaconta-3,5(10),6,8,11-pentaene-23,26-dione is sourced from PubChem (CID 163497764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).