calcium (4S)-4-(4-aminobutyl)-9,30-dioxido-17,22-bis(1-oxido-6-oxopyridine-2-carbonyl)-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-2,7,10,12,27,29-hexone

C42H47CaN11O14-2 — CID 155657057

IUPACcalcium (4S)-4-(4-aminobutyl)-9,30-dioxido-17,22-bis(1-oxido-6-oxopyridine-2-carbonyl)-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-2,7,10,12,27,29-hexone
SMILESNCCCC[C@@H]1CNC(=O)c2ccc(c(=O)n2[O-])C(=O)NCCCN(C(=O)c2cccc(=O)n2[O-])CCCCN(C(=O)c2cccc(=O)n2[O-])CCCNC(=O)c2ccc(n([O-])c2=O)C(=O)N1.[Ca+2]
InChIInChI=1S/C42H47N11O14.Ca/c43-18-2-1-9-26-25-46-37(58)29-16-14-27(39(60)52(29)66)35(56)44-19-7-23-48(41(62)31-10-5-12-33(54)50(31)64)21-3-4-22-49(42(63)32-11-6-13-34(55)51(32)65)24-8-20-45-36(57)28-15-17-30(38(59)47-26)53(67)40(28)61;/h5-6,10-17,26H,1-4,7-9,18-25,43H2,(H,44,56)(H,45,57)(H,46,58)(H,47,59);/q-4;+2/t26-;/m1./s1
InChIKeyWIECAEZXXUMRBS-UFTMZEDQSA-N
MW969.98 g/mol
LogP-1.69
Rot. Bonds6

About calcium (4S)-4-(4-aminobutyl)-9,30-dioxido-17,22-bis(1-oxido-6-oxopyridine-2-carbonyl)-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-2,7,10,12,27,29-hexone

calcium (4S)-4-(4-aminobutyl)-9,30-dioxido-17,22-bis(1-oxido-6-oxopyridine-2-carbonyl)-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-2,7,10,12,27,29-hexone (PubChem CID 155657057) has the molecular formula C42H47CaN11O14-2 and a molecular weight of 969.98 g/mol. Its IUPAC name is calcium (4S)-4-(4-aminobutyl)-9,30-dioxido-17,22-bis(1-oxido-6-oxopyridine-2-carbonyl)-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-2,7,10,12,27,29-hexone.

Molecular Properties

Compound Namecalcium (4S)-4-(4-aminobutyl)-9,30-dioxido-17,22-bis(1-oxido-6-oxopyridine-2-carbonyl)-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-2,7,10,12,27,29-hexone
PubChem CID155657057
Molecular FormulaC42H47CaN11O14-2
Molecular Weight969.98 g/mol
Exact Mass969.29
IUPAC Namecalcium (4S)-4-(4-aminobutyl)-9,30-dioxido-17,22-bis(1-oxido-6-oxopyridine-2-carbonyl)-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-2,7,10,12,27,29-hexone
SMILESNCCCC[C@@H]1CNC(=O)c2ccc(c(=O)n2[O-])C(=O)NCCCN(C(=O)c2cccc(=O)n2[O-])CCCCN(C(=O)c2cccc(=O)n2[O-])CCCNC(=O)c2ccc(n([O-])c2=O)C(=O)N1.[Ca+2]
InChIInChI=1S/C42H47N11O14.Ca/c43-18-2-1-9-26-25-46-37(58)29-16-14-27(39(60)52(29)66)35(56)44-19-7-23-48(41(62)31-10-5-12-33(54)50(31)64)21-3-4-22-49(42(63)32-11-6-13-34(55)51(32)65)24-8-20-45-36(57)28-15-17-30(38(59)47-26)53(67)40(28)61;/h5-6,10-17,26H,1-4,7-9,18-25,43H2,(H,44,56)(H,45,57)(H,46,58)(H,47,59);/q-4;+2/t26-;/m1./s1
InChIKeyWIECAEZXXUMRBS-UFTMZEDQSA-N
XLogP-1.69
TPSA363.28 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds6
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500969.98
LogP ≤ 5-1.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze calcium (4S)-4-(4-aminobutyl)-9,30-dioxido-17,22-bis(1-oxido-6-oxopyridine-2-carbonyl)-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-2,7,10,12,27,29-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of calcium (4S)-4-(4-aminobutyl)-9,30-dioxido-17,22-bis(1-oxido-6-oxopyridine-2-carbonyl)-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-2,7,10,12,27,29-hexone?
The IUPAC name of calcium (4S)-4-(4-aminobutyl)-9,30-dioxido-17,22-bis(1-oxido-6-oxopyridine-2-carbonyl)-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-2,7,10,12,27,29-hexone (CID 155657057) is calcium (4S)-4-(4-aminobutyl)-9,30-dioxido-17,22-bis(1-oxido-6-oxopyridine-2-carbonyl)-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-2,7,10,12,27,29-hexone.
What is the SMILES notation for calcium (4S)-4-(4-aminobutyl)-9,30-dioxido-17,22-bis(1-oxido-6-oxopyridine-2-carbonyl)-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-2,7,10,12,27,29-hexone?
The canonical SMILES for calcium (4S)-4-(4-aminobutyl)-9,30-dioxido-17,22-bis(1-oxido-6-oxopyridine-2-carbonyl)-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-2,7,10,12,27,29-hexone is NCCCC[C@@H]1CNC(=O)c2ccc(c(=O)n2[O-])C(=O)NCCCN(C(=O)c2cccc(=O)n2[O-])CCCCN(C(=O)c2cccc(=O)n2[O-])CCCNC(=O)c2ccc(n([O-])c2=O)C(=O)N1.[Ca+2].
What is the InChIKey of calcium (4S)-4-(4-aminobutyl)-9,30-dioxido-17,22-bis(1-oxido-6-oxopyridine-2-carbonyl)-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-2,7,10,12,27,29-hexone?
The InChIKey is WIECAEZXXUMRBS-UFTMZEDQSA-N. The full InChI is InChI=1S/C42H47N11O14.Ca/c43-18-2-1-9-26-25-46-37(58)29-16-14-27(39(60)52(29)66)35(56)44-19-7-23-48(41(62)31-10-5-12-33(54)50(31)64)21-3-4-22-49(42(63)32-11-6-13-34(55)51(32)65)24-8-20-45-36(57)28-15-17-30(38(59)47-26)53(67)40(28)61;/h5-6,10-17,26H,1-4,7-9,18-25,43H2,(H,44,56)(H,45,57)(H,46,58)(H,47,59);/q-4;+2/t26-;/m1./s1.
What are the key properties of calcium (4S)-4-(4-aminobutyl)-9,30-dioxido-17,22-bis(1-oxido-6-oxopyridine-2-carbonyl)-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-2,7,10,12,27,29-hexone?
calcium (4S)-4-(4-aminobutyl)-9,30-dioxido-17,22-bis(1-oxido-6-oxopyridine-2-carbonyl)-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-2,7,10,12,27,29-hexone has a molecular weight of 969.98 g/mol, XLogP of -1.69, 6 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for calcium (4S)-4-(4-aminobutyl)-9,30-dioxido-17,22-bis(1-oxido-6-oxopyridine-2-carbonyl)-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-2,7,10,12,27,29-hexone is sourced from PubChem (CID 155657057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).