N-[2-(2-aminoethoxy)ethyl]-9,30-dihydroxy-17,22-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-2,7,10,12,27,29-hexaoxo-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-4-carboxamide

C43H52N12O16 — CID 135209140

About N-[2-(2-aminoethoxy)ethyl]-9,30-dihydroxy-17,22-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-2,7,10,12,27,29-hexaoxo-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-4-carboxamide

N-[2-(2-aminoethoxy)ethyl]-9,30-dihydroxy-17,22-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-2,7,10,12,27,29-hexaoxo-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-4-carboxamide (PubChem CID 135209140) has the molecular formula C43H52N12O16 and a molecular weight of 992.96 g/mol. Its IUPAC name is N-[2-(2-aminoethoxy)ethyl]-9,30-dihydroxy-17,22-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-2,7,10,12,27,29-hexaoxo-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-(2-aminoethoxy)ethyl]-9,30-dihydroxy-17,22-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-2,7,10,12,27,29-hexaoxo-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-4-carboxamide
• PubChem CID: 135209140
• Molecular Formula: C43H52N12O16
• Molecular Weight: 992.96 g/mol
• Exact Mass: 992.36
• IUPAC Name: N-[2-(2-aminoethoxy)ethyl]-9,30-dihydroxy-17,22-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-2,7,10,12,27,29-hexaoxo-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-4-carboxamide
• SMILES: NCCOCCNC(=O)C1CNC(=O)c2ccc(c(=O)n2O)C(=O)NCCCN(C(=O)c2cccc(=O)n2O)CCCCN(C(=O)c2cccc(=O)n2O)CCCNC(=O)c2ccc(n(O)c2=O)C(=O)N1
• InChI: InChI=1S/C43H52N12O16/c44-15-23-71-24-18-47-37(60)28-25-48-38(61)29-13-11-26(40(63)54(29)69)35(58)45-16-5-21-50(42(65)31-7-3-9-33(56)52(31)67)19-1-2-20-51(43(66)32-8-4-10-34(57)53(32)68)22-6-17-46-36(59)27-12-14-30(39(62)49-28)55(70)41(27)64/h3-4,7-14,28,67-70H,1-2,5-6,15-25,44H2,(H,45,58)(H,46,59)(H,47,60)(H,48,61)(H,49,62)
• InChIKey: GLRCKQGUNVLBKW-UHFFFAOYSA-N
• XLogP: -3.78
• TPSA: 390.29 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 21
• Rotatable Bonds: 8
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	992.96
LogP ≤ 5	-3.78
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-aminoethoxy)ethyl]-9,30-dihydroxy-17,22-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-2,7,10,12,27,29-hexaoxo-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-4-carboxamide?

The IUPAC name of N-[2-(2-aminoethoxy)ethyl]-9,30-dihydroxy-17,22-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-2,7,10,12,27,29-hexaoxo-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-4-carboxamide (CID 135209140) is N-[2-(2-aminoethoxy)ethyl]-9,30-dihydroxy-17,22-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-2,7,10,12,27,29-hexaoxo-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-4-carboxamide.

What is the SMILES notation for N-[2-(2-aminoethoxy)ethyl]-9,30-dihydroxy-17,22-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-2,7,10,12,27,29-hexaoxo-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-4-carboxamide?

The canonical SMILES for N-[2-(2-aminoethoxy)ethyl]-9,30-dihydroxy-17,22-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-2,7,10,12,27,29-hexaoxo-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-4-carboxamide is NCCOCCNC(=O)C1CNC(=O)c2ccc(c(=O)n2O)C(=O)NCCCN(C(=O)c2cccc(=O)n2O)CCCCN(C(=O)c2cccc(=O)n2O)CCCNC(=O)c2ccc(n(O)c2=O)C(=O)N1.

What is the InChIKey of N-[2-(2-aminoethoxy)ethyl]-9,30-dihydroxy-17,22-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-2,7,10,12,27,29-hexaoxo-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-4-carboxamide?

The InChIKey is GLRCKQGUNVLBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H52N12O16/c44-15-23-71-24-18-47-37(60)28-25-48-38(61)29-13-11-26(40(63)54(29)69)35(58)45-16-5-21-50(42(65)31-7-3-9-33(56)52(31)67)19-1-2-20-51(43(66)32-8-4-10-34(57)53(32)68)22-6-17-46-36(59)27-12-14-30(39(62)49-28)55(70)41(27)64/h3-4,7-14,28,67-70H,1-2,5-6,15-25,44H2,(H,45,58)(H,46,59)(H,47,60)(H,48,61)(H,49,62).

What are the key properties of N-[2-(2-aminoethoxy)ethyl]-9,30-dihydroxy-17,22-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-2,7,10,12,27,29-hexaoxo-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-4-carboxamide?

N-[2-(2-aminoethoxy)ethyl]-9,30-dihydroxy-17,22-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-2,7,10,12,27,29-hexaoxo-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-4-carboxamide has a molecular weight of 992.96 g/mol, XLogP of -3.78, 8 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-aminoethoxy)ethyl]-9,30-dihydroxy-17,22-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-2,7,10,12,27,29-hexaoxo-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-4-carboxamide is sourced from PubChem (CID 135209140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).