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

C30H41N3O8 — CID 90295677

IUPACmethyl (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
SMILESCOC(=O)C1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC1(CCCCOc3cccc4c3CN(C4)C(=O)O2)CC1
InChIInChI=1S/C30H41N3O8/c1-29(2,3)24-25(34)33-16-20(14-22(33)26(35)38-4)41-28(37)32-15-19-8-7-9-23(21(19)17-32)39-13-6-5-10-30(11-12-30)18-40-27(36)31-24/h7-9,20,22,24H,5-6,10-18H2,1-4H3,(H,31,36)/t20-,22?,24-/m1/s1
InChIKeyNASWBKXWQLLKGI-YQNXBIPGSA-N
MW571.67 g/mol
LogP3.77
Rot. Bonds1

About 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

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 (PubChem CID 90295677) has the molecular formula C30H41N3O8 and a molecular weight of 571.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID90295677
Molecular FormulaC30H41N3O8
Molecular Weight571.67 g/mol
Exact Mass571.29
IUPAC Namemethyl (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
SMILESCOC(=O)C1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC1(CCCCOc3cccc4c3CN(C4)C(=O)O2)CC1
InChIInChI=1S/C30H41N3O8/c1-29(2,3)24-25(34)33-16-20(14-22(33)26(35)38-4)41-28(37)32-15-19-8-7-9-23(21(19)17-32)39-13-6-5-10-30(11-12-30)18-40-27(36)31-24/h7-9,20,22,24H,5-6,10-18H2,1-4H3,(H,31,36)/t20-,22?,24-/m1/s1
InChIKeyNASWBKXWQLLKGI-YQNXBIPGSA-N
XLogP3.77
TPSA123.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.67
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC1(CCCCOc3cccc4c3CN(C4)C(=O)O2)CC1.
What is the InChIKey of 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?
The InChIKey is NASWBKXWQLLKGI-YQNXBIPGSA-N. The full InChI is InChI=1S/C30H41N3O8/c1-29(2,3)24-25(34)33-16-20(14-22(33)26(35)38-4)41-28(37)32-15-19-8-7-9-23(21(19)17-32)39-13-6-5-10-30(11-12-30)18-40-27(36)31-24/h7-9,20,22,24H,5-6,10-18H2,1-4H3,(H,31,36)/t20-,22?,24-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 571.67 g/mol, XLogP of 3.77, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90295677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).