(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

C30H41N3O8 — CID 90295666

IUPAC(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
SMILESCC(C)(C)[C@@H]1NC(=O)OCC2(CCCCCOc3cccc4c3CN(C4)C(=O)O[C@@H]3CC(C(=O)O)N(C3)C1=O)CC2
InChIInChI=1S/C30H41N3O8/c1-29(2,3)24-25(34)33-16-20(14-22(33)26(35)36)41-28(38)32-15-19-8-7-9-23(21(19)17-32)39-13-6-4-5-10-30(11-12-30)18-40-27(37)31-24/h7-9,20,22,24H,4-6,10-18H2,1-3H3,(H,31,37)(H,35,36)/t20-,22?,24-/m1/s1
InChIKeyHUEWVGUGKOKVST-YQNXBIPGSA-N
MW571.67 g/mol
LogP4.07
Rot. Bonds1

About (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

(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 (PubChem CID 90295666) has the molecular formula C30H41N3O8 and a molecular weight of 571.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90295666
Molecular FormulaC30H41N3O8
Molecular Weight571.67 g/mol
Exact Mass571.29
IUPAC Name(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
SMILESCC(C)(C)[C@@H]1NC(=O)OCC2(CCCCCOc3cccc4c3CN(C4)C(=O)O[C@@H]3CC(C(=O)O)N(C3)C1=O)CC2
InChIInChI=1S/C30H41N3O8/c1-29(2,3)24-25(34)33-16-20(14-22(33)26(35)36)41-28(38)32-15-19-8-7-9-23(21(19)17-32)39-13-6-4-5-10-30(11-12-30)18-40-27(37)31-24/h7-9,20,22,24H,4-6,10-18H2,1-3H3,(H,31,37)(H,35,36)/t20-,22?,24-/m1/s1
InChIKeyHUEWVGUGKOKVST-YQNXBIPGSA-N
XLogP4.07
TPSA134.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.67
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

methyl (1R,22S)-22-tert-butyl-3,20,23-trioxospiro[2,12,19-trioxa-4,21,24-triazatetracyclo[22.2.1.14,7.06,11]octacosa-6,8,10-triene-17,1'-cyclopropane]-25-carboxylate
CID 90295677
(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
methyl (1R,23S)-23-tert-butyl-3,21,24-trioxo-2,12,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10-triene-26-carboxylate
CID 90295703
(1R,23S)-23-tert-butyl-18,18-dimethyl-3,21,24-trioxo-2,12,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10,14-tetraene-26-carboxylic acid
CID 123586962
(1R,23S)-23-tert-butyl-18,18-dimethyl-3,12,21,24-tetraoxo-2,20-dioxa-4,13,22,25-tetrazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10-triene-26-carboxylic acid;(1R,23S)-23-tert-butyl-18,18-dimethyl-3,21,24-trioxo-2,13,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10-triene-26-carboxylic acid;(1R,23S)-23-tert-butyl-3,12,21,24-tetraoxo-2,20-dioxa-4,13,22,25-tetrazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10-triene-26-carboxylic acid;(1R,23S)-23-tert-butyl-3,21,24-trioxo-2,13,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10-triene-26-carboxylic acid
CID 161444595
methyl (1R,23S)-23-tert-butyl-18,18-dimethyl-3,21,24-trioxo-2,13,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10-triene-26-carboxylate
CID 90295682
(1R,24S)-24-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,22,25-trioxo-2,12,21-trioxa-4,23,26-triazatetracyclo[24.2.1.14,7.06,11]triaconta-6,8,10-triene-27-carboxamide
CID 90297992
(1R,21S,24S)-21-tert-butyl-N-[(3S)-2-hydroxyoxaborepan-3-yl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide
CID 46182134
(9Z,18S,23R)-18-tert-butyl-16,19,25-trioxo-4,6,15,24-tetraoxa-17,20,26-triazapentacyclo[24.2.1.120,23.03,7.08,28]triaconta-1,3(7),8(28),9-tetraene-21-carboxylic acid
CID 90295753
methyl (1R,12E,22S,25S)-22-tert-butyl-17,17-dimethyl-3,20,23-trioxo-2,19-dioxa-4,21,24-triazatetracyclo[22.2.1.14,7.06,11]octacosa-6,8,10,12-tetraene-25-carboxylate
CID 143402851
(1R,21S,24S)-21-tert-butyl-N-[(3S)-1-(cyclopropylsulfonylamino)-3-methyl-1-oxopentan-2-yl]-3,19,22-trioxospiro[2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-16,1'-cyclopentane]-24-carboxamide
CID 147908673
(1S,2R)-1-[2-[(1R,14E,23S)-23-tert-butyl-3,21,24-trioxospiro[2,12,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10,14-tetraene-18,1'-cyclopropane]-26-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
CID 159698088

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)[C@@H]1NC(=O)OCC2(CCCCCOc3cccc4c3CN(C4)C(=O)O[C@@H]3CC(C(=O)O)N(C3)C1=O)CC2.
What is the InChIKey of (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?
The InChIKey is HUEWVGUGKOKVST-YQNXBIPGSA-N. The full InChI is InChI=1S/C30H41N3O8/c1-29(2,3)24-25(34)33-16-20(14-22(33)26(35)36)41-28(38)32-15-19-8-7-9-23(21(19)17-32)39-13-6-4-5-10-30(11-12-30)18-40-27(37)31-24/h7-9,20,22,24H,4-6,10-18H2,1-3H3,(H,31,37)(H,35,36)/t20-,22?,24-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 571.67 g/mol, XLogP of 4.07, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90295666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).