CID 161330467

C62H90GaN15O20S — CID 161330467

IUPAC—
SMILESCc1nnc(NC(=O)CCCc2cn(CCCC[C@H](NC(=O)C[C@H](NC(=O)C[C@H](NC(=O)CCC(C)(c3ccc(O)cc3)c3ccc(O)cc3)C(=O)O)C(=O)O)C(=O)NCCOCCOCCNC(=O)CN3CCN(COC=O)CCN(COC=O)CCN(CC(O)O[68Ga])CC3)nn2)s1
InChIInChI=1S/C62H90N15O20S.Ga/c1-43-69-71-61(98-43)68-52(82)8-5-6-46-36-77(72-70-46)21-4-3-7-49(65-54(84)35-51(60(92)93)67-55(85)34-50(59(90)91)66-53(83)17-18-62(2,44-9-13-47(80)14-10-44)45-11-15-48(81)16-12-45)58(89)64-20-31-95-33-32-94-30-19-63-56(86)37-73-22-23-74(38-57(87)88)25-27-76(40-97-42-79)29-28-75(26-24-73)39-96-41-78;/h9-16,36,41-42,49-51,57,80-81,87H,3-8,17-35,37-40H2,1-2H3,(H,63,86)(H,64,89)(H,65,84)(H,66,83)(H,67,85)(H,90,91)(H,92,93)(H,68,71,82);/q-1;+1/t49-,50-,51-,57?;/m0./s1/i;1-2
InChIKeyOYMHVCZZJIUTMH-BDROXAMLSA-N
MW1465.48 g/mol
LogP-1.66
Rot. Bonds45

About CID 161330467

CID 161330467 (PubChem CID 161330467) has the molecular formula C62H90GaN15O20S and a molecular weight of 1465.48 g/mol.

Molecular Properties

Compound NameCID 161330467
PubChem CID161330467
Molecular FormulaC62H90GaN15O20S
Molecular Weight1465.48 g/mol
Exact Mass1464.55
IUPAC Name—
SMILESCc1nnc(NC(=O)CCCc2cn(CCCC[C@H](NC(=O)C[C@H](NC(=O)C[C@H](NC(=O)CCC(C)(c3ccc(O)cc3)c3ccc(O)cc3)C(=O)O)C(=O)O)C(=O)NCCOCCOCCNC(=O)CN3CCN(COC=O)CCN(COC=O)CCN(CC(O)O[68Ga])CC3)nn2)s1
InChIInChI=1S/C62H90N15O20S.Ga/c1-43-69-71-61(98-43)68-52(82)8-5-6-46-36-77(72-70-46)21-4-3-7-49(65-54(84)35-51(60(92)93)67-55(85)34-50(59(90)91)66-53(83)17-18-62(2,44-9-13-47(80)14-10-44)45-11-15-48(81)16-12-45)58(89)64-20-31-95-33-32-94-30-19-63-56(86)37-73-22-23-74(38-57(87)88)25-27-76(40-97-42-79)29-28-75(26-24-73)39-96-41-78;/h9-16,36,41-42,49-51,57,80-81,87H,3-8,17-35,37-40H2,1-2H3,(H,63,86)(H,64,89)(H,65,84)(H,66,83)(H,67,85)(H,90,91)(H,92,93)(H,68,71,82);/q-1;+1/t49-,50-,51-,57?;/m0./s1/i;1-2
InChIKeyOYMHVCZZJIUTMH-BDROXAMLSA-N
XLogP-1.66
TPSA459.63 Ų
H-Bond Donors11
H-Bond Acceptors28
Rotatable Bonds45
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001465.48
LogP ≤ 5-1.66
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 161330467?
The IUPAC name of CID 161330467 (CID 161330467) is not available.
What is the SMILES notation for CID 161330467?
The canonical SMILES for CID 161330467 is Cc1nnc(NC(=O)CCCc2cn(CCCC[C@H](NC(=O)C[C@H](NC(=O)C[C@H](NC(=O)CCC(C)(c3ccc(O)cc3)c3ccc(O)cc3)C(=O)O)C(=O)O)C(=O)NCCOCCOCCNC(=O)CN3CCN(COC=O)CCN(COC=O)CCN(CC(O)O[68Ga])CC3)nn2)s1.
What is the InChIKey of CID 161330467?
The InChIKey is OYMHVCZZJIUTMH-BDROXAMLSA-N. The full InChI is InChI=1S/C62H90N15O20S.Ga/c1-43-69-71-61(98-43)68-52(82)8-5-6-46-36-77(72-70-46)21-4-3-7-49(65-54(84)35-51(60(92)93)67-55(85)34-50(59(90)91)66-53(83)17-18-62(2,44-9-13-47(80)14-10-44)45-11-15-48(81)16-12-45)58(89)64-20-31-95-33-32-94-30-19-63-56(86)37-73-22-23-74(38-57(87)88)25-27-76(40-97-42-79)29-28-75(26-24-73)39-96-41-78;/h9-16,36,41-42,49-51,57,80-81,87H,3-8,17-35,37-40H2,1-2H3,(H,63,86)(H,64,89)(H,65,84)(H,66,83)(H,67,85)(H,90,91)(H,92,93)(H,68,71,82);/q-1;+1/t49-,50-,51-,57?;/m0./s1/i;1-2.
What are the key properties of CID 161330467?
CID 161330467 has a molecular weight of 1465.48 g/mol, XLogP of -1.66, 45 rotatable bonds, 11 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161330467 is sourced from PubChem (CID 161330467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).