(1R,18R,22R,26S,29S)-26-tert-butyl-11,24,27-trioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),5,7,9-tetraene-29-carboxylic acid

C31H41N3O7 — CID 121297611

IUPAC(1R,18R,22R,26S,29S)-26-tert-butyl-11,24,27-trioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),5,7,9-tetraene-29-carboxylic acid
SMILESCC(C)(C)[C@@H]1NC(=O)O[C@@H]2CCC[C@H]2CCCCCc2c([nH]c3ccccc3c2=O)O[C@@H]2C[C@@H](C(=O)O)N(C2)C1=O
InChIInChI=1S/C31H41N3O7/c1-31(2,3)26-28(36)34-17-19(16-23(34)29(37)38)40-27-21(25(35)20-12-7-8-14-22(20)32-27)13-6-4-5-10-18-11-9-15-24(18)41-30(39)33-26/h7-8,12,14,18-19,23-24,26H,4-6,9-11,13,15-17H2,1-3H3,(H,32,35)(H,33,39)(H,37,38)/t18-,19-,23+,24-,26-/m1/s1
InChIKeyVHLSNHLABJBVTE-XMWCPUMHSA-N
MW567.68 g/mol
LogP4.39
Rot. Bonds1

About (1R,18R,22R,26S,29S)-26-tert-butyl-11,24,27-trioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),5,7,9-tetraene-29-carboxylic acid

(1R,18R,22R,26S,29S)-26-tert-butyl-11,24,27-trioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),5,7,9-tetraene-29-carboxylic acid (PubChem CID 121297611) has the molecular formula C31H41N3O7 and a molecular weight of 567.68 g/mol. Its IUPAC name is (1R,18R,22R,26S,29S)-26-tert-butyl-11,24,27-trioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),5,7,9-tetraene-29-carboxylic acid.

Molecular Properties

Compound Name(1R,18R,22R,26S,29S)-26-tert-butyl-11,24,27-trioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),5,7,9-tetraene-29-carboxylic acid
PubChem CID121297611
Molecular FormulaC31H41N3O7
Molecular Weight567.68 g/mol
Exact Mass567.29
IUPAC Name(1R,18R,22R,26S,29S)-26-tert-butyl-11,24,27-trioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),5,7,9-tetraene-29-carboxylic acid
SMILESCC(C)(C)[C@@H]1NC(=O)O[C@@H]2CCC[C@H]2CCCCCc2c([nH]c3ccccc3c2=O)O[C@@H]2C[C@@H](C(=O)O)N(C2)C1=O
InChIInChI=1S/C31H41N3O7/c1-31(2,3)26-28(36)34-17-19(16-23(34)29(37)38)40-27-21(25(35)20-12-7-8-14-22(20)32-27)13-6-4-5-10-18-11-9-15-24(18)41-30(39)33-26/h7-8,12,14,18-19,23-24,26H,4-6,9-11,13,15-17H2,1-3H3,(H,32,35)(H,33,39)(H,37,38)/t18-,19-,23+,24-,26-/m1/s1
InChIKeyVHLSNHLABJBVTE-XMWCPUMHSA-N
XLogP4.39
TPSA138.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.68
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1R,18R,22R,26S,29S)-26-tert-butyl-11,24,27-trioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),5,7,9-tetraene-29-carboxylic acid with MolForge

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Related Compounds

methyl (1R,18R,22R,26S,29S)-26-tert-butyl-11,24,27-trioxo-2,23-dioxa-4,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),5,7,9-tetraene-29-carboxylate
CID 147543941
(1R,18R,20R,24S,27S)-24-tert-butyl-22,25-dioxo-11-piperidin-4-yloxy-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxylic acid
CID 121297621
(1S,19S,22S)-19-tert-butyl-17,20-dioxo-2,16-dioxa-4,18,21-triazatricyclo[19.2.1.03,8]tetracosa-3(8),4,6-triene-22-carboxylic acid
CID 90992257
(1R,18R,22R,26S,29S)-26-cyclopentyl-11,24,27-trioxo-2,23-dioxa-4,12,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9-tetraene-29-carboxylic acid
CID 70797170
methyl (1R,18R,19S,23R,27S,30S)-27-tert-butyl-11,25,28-trioxo-2,24-dioxa-4,12,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5,7,9-tetraene-30-carboxylate
CID 129014383
(1R,18R,20R,24S,27S)-24-tert-butyl-22,25-dioxo-7-(trideuterio(113C)methoxy)-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-carboxylic acid
CID 91971744
methyl (1R,24S,27S)-24-tert-butyl-11-(1-methylpiperidin-4-yl)oxy-22,25-dioxo-2,21-dioxa-4,8,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylate
CID 146208228
(1R,19R,23R,27S,30S)-27-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-11,25,28-trioxo-2,24-dioxa-12,26,29-triazapentacyclo[27.2.1.03,12.05,10.019,23]dotriaconta-3,5,7,9-tetraene-30-carboxamide
CID 45107256
methyl (1R,18R,20R,24S,27S)-24-(2,3-dihydro-1H-inden-2-yl)-11-[3-(dimethylamino)propoxy]-22,25-dioxo-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxylate;methyl (1R,18R,20R,24S,27S)-24-(2,3-dihydro-1H-inden-2-yl)-11,22,25-trioxo-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),5,7,9-tetraene-27-carboxylate
CID 159493643
(1R,25S)-25-tert-butyl-3,23,26-trioxo-2,12,22-trioxa-4,24,27-triazatetracyclo[25.2.1.14,7.06,11]hentriaconta-6,8,10-triene-28-carboxylic acid
CID 90295740
(1R,23S)-23-tert-butyl-3,21,24-trioxospiro[2,12,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10-triene-18,1'-cyclopropane]-26-carboxylic acid
CID 90295666
26-cyclopentyl-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclobutyl]-22-methyl-11,24,27-trioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),5,7,9-tetraene-29-carboxamide
CID 123643710

Frequently Asked Questions

What is the IUPAC name of (1R,18R,22R,26S,29S)-26-tert-butyl-11,24,27-trioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),5,7,9-tetraene-29-carboxylic acid?
The IUPAC name of (1R,18R,22R,26S,29S)-26-tert-butyl-11,24,27-trioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),5,7,9-tetraene-29-carboxylic acid (CID 121297611) is (1R,18R,22R,26S,29S)-26-tert-butyl-11,24,27-trioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),5,7,9-tetraene-29-carboxylic acid.
What is the SMILES notation for (1R,18R,22R,26S,29S)-26-tert-butyl-11,24,27-trioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),5,7,9-tetraene-29-carboxylic acid?
The canonical SMILES for (1R,18R,22R,26S,29S)-26-tert-butyl-11,24,27-trioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),5,7,9-tetraene-29-carboxylic acid is CC(C)(C)[C@@H]1NC(=O)O[C@@H]2CCC[C@H]2CCCCCc2c([nH]c3ccccc3c2=O)O[C@@H]2C[C@@H](C(=O)O)N(C2)C1=O.
What is the InChIKey of (1R,18R,22R,26S,29S)-26-tert-butyl-11,24,27-trioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),5,7,9-tetraene-29-carboxylic acid?
The InChIKey is VHLSNHLABJBVTE-XMWCPUMHSA-N. The full InChI is InChI=1S/C31H41N3O7/c1-31(2,3)26-28(36)34-17-19(16-23(34)29(37)38)40-27-21(25(35)20-12-7-8-14-22(20)32-27)13-6-4-5-10-18-11-9-15-24(18)41-30(39)33-26/h7-8,12,14,18-19,23-24,26H,4-6,9-11,13,15-17H2,1-3H3,(H,32,35)(H,33,39)(H,37,38)/t18-,19-,23+,24-,26-/m1/s1.
What are the key properties of (1R,18R,22R,26S,29S)-26-tert-butyl-11,24,27-trioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),5,7,9-tetraene-29-carboxylic acid?
(1R,18R,22R,26S,29S)-26-tert-butyl-11,24,27-trioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),5,7,9-tetraene-29-carboxylic acid has a molecular weight of 567.68 g/mol, XLogP of 4.39, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,18R,22R,26S,29S)-26-tert-butyl-11,24,27-trioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),5,7,9-tetraene-29-carboxylic acid is sourced from PubChem (CID 121297611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).