(1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-22,25-dione

C31H42N4O5 — CID 129154654

IUPAC(1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-22,25-dione
SMILESCC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3C[C@H]3CCCCCc3nc4ccccc4nc3O2)[C@@H]1C(C)=O
InChIInChI=1S/C31H42N4O5/c1-6-20-25-17-35(26(20)18(2)36)29(37)27(31(3,4)5)34-30(38)40-24-16-19(24)12-8-7-9-15-23-28(39-25)33-22-14-11-10-13-21(22)32-23/h10-11,13-14,19-20,24-27H,6-9,12,15-17H2,1-5H3,(H,34,38)/t19-,20-,24-,25+,26-,27-/m1/s1
InChIKeyRENWVFCCUYFKKI-CKNWVHPQSA-N
MW550.70 g/mol
LogP4.85
Rot. Bonds2

About (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-22,25-dione

(1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-22,25-dione (PubChem CID 129154654) has the molecular formula C31H42N4O5 and a molecular weight of 550.70 g/mol. Its IUPAC name is (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-22,25-dione.

Molecular Properties

Compound Name(1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-22,25-dione
PubChem CID129154654
Molecular FormulaC31H42N4O5
Molecular Weight550.70 g/mol
Exact Mass550.32
IUPAC Name(1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-22,25-dione
SMILESCC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3C[C@H]3CCCCCc3nc4ccccc4nc3O2)[C@@H]1C(C)=O
InChIInChI=1S/C31H42N4O5/c1-6-20-25-17-35(26(20)18(2)36)29(37)27(31(3,4)5)34-30(38)40-24-16-19(24)12-8-7-9-15-23-28(39-25)33-22-14-11-10-13-21(22)32-23/h10-11,13-14,19-20,24-27H,6-9,12,15-17H2,1-5H3,(H,34,38)/t19-,20-,24-,25+,26-,27-/m1/s1
InChIKeyRENWVFCCUYFKKI-CKNWVHPQSA-N
XLogP4.85
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.70
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-22,25-dione with MolForge

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Related Compounds

(1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-7-(pyrazin-2-ylmethoxy)-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 129154142
(1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-29-carbaldehyde
CID 140630754
(1R,18R,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-31-ethyl-7-methoxy-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.119,21.03,12.05,10.018,23]tritriaconta-3,5(10),6,8,11-pentaene-25,28-dione
CID 129153882
(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
(2R,19R,20S,21S,24S,28R)-21-acetyl-24-tert-butyl-20-ethyl-13-methoxy-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.2.119,22.02,28.08,17.010,15]tetratriaconta-8,10(15),11,13,16-pentaene-23,26-dione
CID 129154535
(1R,18R,20R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-7-methoxy-20-methyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxylic acid
CID 129154106
(1S,19R,21R,25S,28R,29S)-28-acetyl-25-tert-butyl-29-fluoro-7-methoxy-2,22-dioxa-4,11,24,27-tetrazapentacyclo[25.2.1.03,12.05,10.019,21]triaconta-3,5(10),6,8,11-pentaene-23,26-dione
CID 138747635
27-tert-butyl-31-ethyl-7-fluoro-30-(2-methylpropanoyl)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione
CID 123720184
(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-cyclopropyloxy-28-ethyl-22,25-dioxo-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-27-carbaldehyde
CID 140631359
(1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-7-methoxyspiro[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-13,1'-cyclopropane]-22,25-dione
CID 129154374
27-tert-butyl-31-ethyl-30-(2-methylpropanoyl)-7-(trifluoromethoxy)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione
CID 123862374
(1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-7-chloro-28-ethyl-13,13-difluoro-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-22,25-dione
CID 129154573

Frequently Asked Questions

What is the IUPAC name of (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-22,25-dione?
The IUPAC name of (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-22,25-dione (CID 129154654) is (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-22,25-dione.
What is the SMILES notation for (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-22,25-dione?
The canonical SMILES for (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-22,25-dione is CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3C[C@H]3CCCCCc3nc4ccccc4nc3O2)[C@@H]1C(C)=O.
What is the InChIKey of (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-22,25-dione?
The InChIKey is RENWVFCCUYFKKI-CKNWVHPQSA-N. The full InChI is InChI=1S/C31H42N4O5/c1-6-20-25-17-35(26(20)18(2)36)29(37)27(31(3,4)5)34-30(38)40-24-16-19(24)12-8-7-9-15-23-28(39-25)33-22-14-11-10-13-21(22)32-23/h10-11,13-14,19-20,24-27H,6-9,12,15-17H2,1-5H3,(H,34,38)/t19-,20-,24-,25+,26-,27-/m1/s1.
What are the key properties of (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-22,25-dione?
(1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-22,25-dione has a molecular weight of 550.70 g/mol, XLogP of 4.85, 2 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-ethyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-22,25-dione is sourced from PubChem (CID 129154654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).