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-18-carboxamide

C43H52N12O16 — CID 135209115

IUPACN-[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-18-carboxamide
SMILESNCCOCCNC(=O)C1CCCN(C(=O)c2cccc(=O)n2O)CCCNC(=O)c2ccc(n(O)c2=O)C(=O)NCCNC(=O)c2ccc(c(=O)n2O)C(=O)NCCCN1C(=O)c1cccc(=O)n1O
InChIInChI=1S/C43H52N12O16/c44-15-24-71-25-20-49-37(60)28-8-3-21-50(42(65)31-6-1-9-33(56)52(31)67)22-4-16-45-35(58)26-11-13-29(54(69)40(26)63)38(61)47-18-19-48-39(62)30-14-12-27(41(64)55(30)70)36(59)46-17-5-23-51(28)43(66)32-7-2-10-34(57)53(32)68/h1-2,6-7,9-14,28,67-70H,3-5,8,15-25,44H2,(H,45,58)(H,46,59)(H,47,61)(H,48,62)(H,49,60)
InChIKeyQTDXTYCIDPXDJV-UHFFFAOYSA-N
MW992.96 g/mol
LogP-3.78
Rot. Bonds8

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-18-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-18-carboxamide (PubChem CID 135209115) 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-18-carboxamide.

Molecular Properties

Compound NameN-[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-18-carboxamide
PubChem CID135209115
Molecular FormulaC43H52N12O16
Molecular Weight992.96 g/mol
Exact Mass992.36
IUPAC NameN-[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-18-carboxamide
SMILESNCCOCCNC(=O)C1CCCN(C(=O)c2cccc(=O)n2O)CCCNC(=O)c2ccc(n(O)c2=O)C(=O)NCCNC(=O)c2ccc(c(=O)n2O)C(=O)NCCCN1C(=O)c1cccc(=O)n1O
InChIInChI=1S/C43H52N12O16/c44-15-24-71-25-20-49-37(60)28-8-3-21-50(42(65)31-6-1-9-33(56)52(31)67)22-4-16-45-35(58)26-11-13-29(54(69)40(26)63)38(61)47-18-19-48-39(62)30-14-12-27(41(64)55(30)70)36(59)46-17-5-23-51(28)43(66)32-7-2-10-34(57)53(32)68/h1-2,6-7,9-14,28,67-70H,3-5,8,15-25,44H2,(H,45,58)(H,46,59)(H,47,61)(H,48,62)(H,49,60)
InChIKeyQTDXTYCIDPXDJV-UHFFFAOYSA-N
XLogP-3.78
TPSA390.29 Ų
H-Bond Donors10
H-Bond Acceptors21
Rotatable Bonds8
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500992.96
LogP ≤ 5-3.78
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 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-18-carboxamide with MolForge

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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-18-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-18-carboxamide (CID 135209115) 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-18-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-18-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-18-carboxamide is NCCOCCNC(=O)C1CCCN(C(=O)c2cccc(=O)n2O)CCCNC(=O)c2ccc(n(O)c2=O)C(=O)NCCNC(=O)c2ccc(c(=O)n2O)C(=O)NCCCN1C(=O)c1cccc(=O)n1O.
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-18-carboxamide?
The InChIKey is QTDXTYCIDPXDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H52N12O16/c44-15-24-71-25-20-49-37(60)28-8-3-21-50(42(65)31-6-1-9-33(56)52(31)67)22-4-16-45-35(58)26-11-13-29(54(69)40(26)63)38(61)47-18-19-48-39(62)30-14-12-27(41(64)55(30)70)36(59)46-17-5-23-51(28)43(66)32-7-2-10-34(57)53(32)68/h1-2,6-7,9-14,28,67-70H,3-5,8,15-25,44H2,(H,45,58)(H,46,59)(H,47,61)(H,48,62)(H,49,60).
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-18-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-18-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-18-carboxamide is sourced from PubChem (CID 135209115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).