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

C29H41N3O8 — CID 90295703

IUPACmethyl (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
SMILESCOC(=O)C1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCCCOc1cccc3c1CN(C3)C(=O)O2
InChIInChI=1S/C29H41N3O8/c1-29(2,3)24-25(33)32-17-20(15-22(32)26(34)37-4)40-28(36)31-16-19-11-10-12-23(21(19)18-31)38-13-8-6-5-7-9-14-39-27(35)30-24/h10-12,20,22,24H,5-9,13-18H2,1-4H3,(H,30,35)/t20-,22?,24-/m1/s1
InChIKeyQFFPSSALYFJIEL-YQNXBIPGSA-N
MW559.66 g/mol
LogP3.77
Rot. Bonds1

About 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

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 (PubChem CID 90295703) has the molecular formula C29H41N3O8 and a molecular weight of 559.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID90295703
Molecular FormulaC29H41N3O8
Molecular Weight559.66 g/mol
Exact Mass559.29
IUPAC Namemethyl (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
SMILESCOC(=O)C1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCCCOc1cccc3c1CN(C3)C(=O)O2
InChIInChI=1S/C29H41N3O8/c1-29(2,3)24-25(33)32-17-20(15-22(32)26(34)37-4)40-28(36)31-16-19-11-10-12-23(21(19)18-31)38-13-8-6-5-7-9-14-39-27(35)30-24/h10-12,20,22,24H,5-9,13-18H2,1-4H3,(H,30,35)/t20-,22?,24-/m1/s1
InChIKeyQFFPSSALYFJIEL-YQNXBIPGSA-N
XLogP3.77
TPSA123.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.66
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,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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCCCOc1cccc3c1CN(C3)C(=O)O2.
What is the InChIKey of 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?
The InChIKey is QFFPSSALYFJIEL-YQNXBIPGSA-N. The full InChI is InChI=1S/C29H41N3O8/c1-29(2,3)24-25(33)32-17-20(15-22(32)26(34)37-4)40-28(36)31-16-19-11-10-12-23(21(19)18-31)38-13-8-6-5-7-9-14-39-27(35)30-24/h10-12,20,22,24H,5-9,13-18H2,1-4H3,(H,30,35)/t20-,22?,24-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 559.66 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,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 is sourced from PubChem (CID 90295703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).