(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

C30H43N3O8 — CID 90295740

IUPAC(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
SMILESCC(C)(C)[C@@H]1NC(=O)OCCCCCCCCCOc2cccc3c2CN(C3)C(=O)O[C@@H]2CC(C(=O)O)N(C2)C1=O
InChIInChI=1S/C30H43N3O8/c1-30(2,3)25-26(34)33-18-21(16-23(33)27(35)36)41-29(38)32-17-20-12-11-13-24(22(20)19-32)39-14-9-7-5-4-6-8-10-15-40-28(37)31-25/h11-13,21,23,25H,4-10,14-19H2,1-3H3,(H,31,37)(H,35,36)/t21-,23?,25-/m1/s1
InChIKeyDDZJPOXARDOCKJ-MOGRSXHUSA-N
MW573.69 g/mol
LogP4.46
Rot. Bonds1

About (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

(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 (PubChem CID 90295740) has the molecular formula C30H43N3O8 and a molecular weight of 573.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90295740
Molecular FormulaC30H43N3O8
Molecular Weight573.69 g/mol
Exact Mass573.31
IUPAC Name(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
SMILESCC(C)(C)[C@@H]1NC(=O)OCCCCCCCCCOc2cccc3c2CN(C3)C(=O)O[C@@H]2CC(C(=O)O)N(C2)C1=O
InChIInChI=1S/C30H43N3O8/c1-30(2,3)25-26(34)33-18-21(16-23(33)27(35)36)41-29(38)32-17-20-12-11-13-24(22(20)19-32)39-14-9-7-5-4-6-8-10-15-40-28(37)31-25/h11-13,21,23,25H,4-10,14-19H2,1-3H3,(H,31,37)(H,35,36)/t21-,23?,25-/m1/s1
InChIKeyDDZJPOXARDOCKJ-MOGRSXHUSA-N
XLogP4.46
TPSA134.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.69
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)[C@@H]1NC(=O)OCCCCCCCCCOc2cccc3c2CN(C3)C(=O)O[C@@H]2CC(C(=O)O)N(C2)C1=O.
What is the InChIKey of (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?
The InChIKey is DDZJPOXARDOCKJ-MOGRSXHUSA-N. The full InChI is InChI=1S/C30H43N3O8/c1-30(2,3)25-26(34)33-18-21(16-23(33)27(35)36)41-29(38)32-17-20-12-11-13-24(22(20)19-32)39-14-9-7-5-4-6-8-10-15-40-28(37)31-25/h11-13,21,23,25H,4-10,14-19H2,1-3H3,(H,31,37)(H,35,36)/t21-,23?,25-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 573.69 g/mol, XLogP of 4.46, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90295740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).