5-N,11-N,17-N,23-N-tetrakis(2-aminoethyl)-25,26,27,28-tetrabutoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarboxamide

C56H80N8O8 — CID 46884448

IUPAC5-N,11-N,17-N,23-N-tetrakis(2-aminoethyl)-25,26,27,28-tetrabutoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarboxamide
SMILESCCCCOc1c2cc(C(=O)NCCN)cc1Cc1cc(C(=O)NCCN)cc(c1OCCCC)Cc1cc(C(=O)NCCN)cc(c1OCCCC)Cc1cc(C(=O)NCCN)cc(c1OCCCC)C2
InChIInChI=1S/C56H80N8O8/c1-5-9-21-69-49-37-25-39-31-46(54(66)62-18-14-58)33-41(50(39)70-22-10-6-2)27-43-35-48(56(68)64-20-16-60)36-44(52(43)72-24-12-8-4)28-42-34-47(55(67)63-19-15-59)32-40(51(42)71-23-11-7-3)26-38(49)30-45(29-37)53(65)61-17-13-57/h29-36H,5-28,57-60H2,1-4H3,(H,61,65)(H,62,66)(H,63,67)(H,64,68)
InChIKeyRHQCWGRQTSFRIA-UHFFFAOYSA-N
MW993.30 g/mol
LogP5.83
Rot. Bonds28

About 5-N,11-N,17-N,23-N-tetrakis(2-aminoethyl)-25,26,27,28-tetrabutoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarboxamide

5-N,11-N,17-N,23-N-tetrakis(2-aminoethyl)-25,26,27,28-tetrabutoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarboxamide (PubChem CID 46884448) has the molecular formula C56H80N8O8 and a molecular weight of 993.30 g/mol. Its IUPAC name is 5-N,11-N,17-N,23-N-tetrakis(2-aminoethyl)-25,26,27,28-tetrabutoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarboxamide.

Molecular Properties

Compound Name5-N,11-N,17-N,23-N-tetrakis(2-aminoethyl)-25,26,27,28-tetrabutoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarboxamide
PubChem CID46884448
Molecular FormulaC56H80N8O8
Molecular Weight993.30 g/mol
Exact Mass992.61
IUPAC Name5-N,11-N,17-N,23-N-tetrakis(2-aminoethyl)-25,26,27,28-tetrabutoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarboxamide
SMILESCCCCOc1c2cc(C(=O)NCCN)cc1Cc1cc(C(=O)NCCN)cc(c1OCCCC)Cc1cc(C(=O)NCCN)cc(c1OCCCC)Cc1cc(C(=O)NCCN)cc(c1OCCCC)C2
InChIInChI=1S/C56H80N8O8/c1-5-9-21-69-49-37-25-39-31-46(54(66)62-18-14-58)33-41(50(39)70-22-10-6-2)27-43-35-48(56(68)64-20-16-60)36-44(52(43)72-24-12-8-4)28-42-34-47(55(67)63-19-15-59)32-40(51(42)71-23-11-7-3)26-38(49)30-45(29-37)53(65)61-17-13-57/h29-36H,5-28,57-60H2,1-4H3,(H,61,65)(H,62,66)(H,63,67)(H,64,68)
InChIKeyRHQCWGRQTSFRIA-UHFFFAOYSA-N
XLogP5.83
TPSA257.40 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500993.30
LogP ≤ 55.83
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5-N,11-N,17-N,23-N-tetrakis(2-aminoethyl)-25,26,27,28-tetrabutoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-N,11-N,17-N,23-N-tetrakis(2-aminoethyl)-25,26,27,28-tetrabutoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarboxamide?
The IUPAC name of 5-N,11-N,17-N,23-N-tetrakis(2-aminoethyl)-25,26,27,28-tetrabutoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarboxamide (CID 46884448) is 5-N,11-N,17-N,23-N-tetrakis(2-aminoethyl)-25,26,27,28-tetrabutoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarboxamide.
What is the SMILES notation for 5-N,11-N,17-N,23-N-tetrakis(2-aminoethyl)-25,26,27,28-tetrabutoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarboxamide?
The canonical SMILES for 5-N,11-N,17-N,23-N-tetrakis(2-aminoethyl)-25,26,27,28-tetrabutoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarboxamide is CCCCOc1c2cc(C(=O)NCCN)cc1Cc1cc(C(=O)NCCN)cc(c1OCCCC)Cc1cc(C(=O)NCCN)cc(c1OCCCC)Cc1cc(C(=O)NCCN)cc(c1OCCCC)C2.
What is the InChIKey of 5-N,11-N,17-N,23-N-tetrakis(2-aminoethyl)-25,26,27,28-tetrabutoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarboxamide?
The InChIKey is RHQCWGRQTSFRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H80N8O8/c1-5-9-21-69-49-37-25-39-31-46(54(66)62-18-14-58)33-41(50(39)70-22-10-6-2)27-43-35-48(56(68)64-20-16-60)36-44(52(43)72-24-12-8-4)28-42-34-47(55(67)63-19-15-59)32-40(51(42)71-23-11-7-3)26-38(49)30-45(29-37)53(65)61-17-13-57/h29-36H,5-28,57-60H2,1-4H3,(H,61,65)(H,62,66)(H,63,67)(H,64,68).
What are the key properties of 5-N,11-N,17-N,23-N-tetrakis(2-aminoethyl)-25,26,27,28-tetrabutoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarboxamide?
5-N,11-N,17-N,23-N-tetrakis(2-aminoethyl)-25,26,27,28-tetrabutoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarboxamide has a molecular weight of 993.30 g/mol, XLogP of 5.83, 28 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,11-N,17-N,23-N-tetrakis(2-aminoethyl)-25,26,27,28-tetrabutoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarboxamide is sourced from PubChem (CID 46884448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).