tritert-butyl 14,16-dioxo-1,4,7,10,13-pentazacyclohexadecane-4,7,10-tricarboxylate

C26H47N5O8 — CID 134972423

IUPACtritert-butyl 14,16-dioxo-1,4,7,10,13-pentazacyclohexadecane-4,7,10-tricarboxylate
SMILESCC(C)(C)OC(=O)N1CCNC(=O)CC(=O)NCCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C26H47N5O8/c1-24(2,3)37-21(34)29-12-10-27-19(32)18-20(33)28-11-13-30(22(35)38-25(4,5)6)15-17-31(16-14-29)23(36)39-26(7,8)9/h10-18H2,1-9H3,(H,27,32)(H,28,33)
InChIKeyCQJZWJVFQULBPD-UHFFFAOYSA-N
MW557.69 g/mol
LogP2.33
Rot. Bonds

About tritert-butyl 14,16-dioxo-1,4,7,10,13-pentazacyclohexadecane-4,7,10-tricarboxylate

tritert-butyl 14,16-dioxo-1,4,7,10,13-pentazacyclohexadecane-4,7,10-tricarboxylate (PubChem CID 134972423) has the molecular formula C26H47N5O8 and a molecular weight of 557.69 g/mol. Its IUPAC name is tritert-butyl 14,16-dioxo-1,4,7,10,13-pentazacyclohexadecane-4,7,10-tricarboxylate.

Molecular Properties

Compound Nametritert-butyl 14,16-dioxo-1,4,7,10,13-pentazacyclohexadecane-4,7,10-tricarboxylate
PubChem CID134972423
Molecular FormulaC26H47N5O8
Molecular Weight557.69 g/mol
Exact Mass557.34
IUPAC Nametritert-butyl 14,16-dioxo-1,4,7,10,13-pentazacyclohexadecane-4,7,10-tricarboxylate
SMILESCC(C)(C)OC(=O)N1CCNC(=O)CC(=O)NCCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C26H47N5O8/c1-24(2,3)37-21(34)29-12-10-27-19(32)18-20(33)28-11-13-30(22(35)38-25(4,5)6)15-17-31(16-14-29)23(36)39-26(7,8)9/h10-18H2,1-9H3,(H,27,32)(H,28,33)
InChIKeyCQJZWJVFQULBPD-UHFFFAOYSA-N
XLogP2.33
TPSA146.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.69
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tritert-butyl 14,16-dioxo-1,4,7,10,13-pentazacyclohexadecane-4,7,10-tricarboxylate?
The IUPAC name of tritert-butyl 14,16-dioxo-1,4,7,10,13-pentazacyclohexadecane-4,7,10-tricarboxylate (CID 134972423) is tritert-butyl 14,16-dioxo-1,4,7,10,13-pentazacyclohexadecane-4,7,10-tricarboxylate.
What is the SMILES notation for tritert-butyl 14,16-dioxo-1,4,7,10,13-pentazacyclohexadecane-4,7,10-tricarboxylate?
The canonical SMILES for tritert-butyl 14,16-dioxo-1,4,7,10,13-pentazacyclohexadecane-4,7,10-tricarboxylate is CC(C)(C)OC(=O)N1CCNC(=O)CC(=O)NCCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tritert-butyl 14,16-dioxo-1,4,7,10,13-pentazacyclohexadecane-4,7,10-tricarboxylate?
The InChIKey is CQJZWJVFQULBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47N5O8/c1-24(2,3)37-21(34)29-12-10-27-19(32)18-20(33)28-11-13-30(22(35)38-25(4,5)6)15-17-31(16-14-29)23(36)39-26(7,8)9/h10-18H2,1-9H3,(H,27,32)(H,28,33).
What are the key properties of tritert-butyl 14,16-dioxo-1,4,7,10,13-pentazacyclohexadecane-4,7,10-tricarboxylate?
tritert-butyl 14,16-dioxo-1,4,7,10,13-pentazacyclohexadecane-4,7,10-tricarboxylate has a molecular weight of 557.69 g/mol, XLogP of 2.33, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tritert-butyl 14,16-dioxo-1,4,7,10,13-pentazacyclohexadecane-4,7,10-tricarboxylate is sourced from PubChem (CID 134972423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).