CID 161330465

C186H262GaInLuN45NaO60S3-5 — CID 161330465

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(CO[C-]=O)CCN(CO[C-]=O)CCN(CC([O-])O)CC3)nn2)s1.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(CO[C-]=O)CCN(CO[C-]=O)CCN(CC([O-])O[111In])CC3)nn2)s1.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(CO[C-]=O)CCN(CO[C-]=O)CCN(CC([O-])O[68Ga])CC3)nn2)s1.[177Lu+3].[Na+]
InChIInChI=1S/C62H88N15O20S.2C62H87N15O20S.Ga.In.Lu.Na/c3*1-43-69-71-61(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;;;;/h9-16,36,49-51,57,80-81,87H,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);2*9-16,36,49-51,57,80-81H,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-3;2*-4;2*+1;+3;+1/t49-,50-,51-,57?;2*49-,50-,51-;;;;/m000..../s1/i;;;1-2;1-4;1+2;
InChIKeySDQGTXJSWBZAPI-SNUURDNISA-N
MW4563.36 g/mol
LogP-10.52
Rot. Bonds134

About CID 161330465

CID 161330465 (PubChem CID 161330465) has the molecular formula C186H262GaInLuN45NaO60S3-5 and a molecular weight of 4563.36 g/mol.

Molecular Properties

Compound NameCID 161330465
PubChem CID161330465
Molecular FormulaC186H262GaInLuN45NaO60S3-5
Molecular Weight4563.36 g/mol
Exact Mass4560.57
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(CO[C-]=O)CCN(CO[C-]=O)CCN(CC([O-])O)CC3)nn2)s1.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(CO[C-]=O)CCN(CO[C-]=O)CCN(CC([O-])O[111In])CC3)nn2)s1.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(CO[C-]=O)CCN(CO[C-]=O)CCN(CC([O-])O[68Ga])CC3)nn2)s1.[177Lu+3].[Na+]
InChIInChI=1S/C62H88N15O20S.2C62H87N15O20S.Ga.In.Lu.Na/c3*1-43-69-71-61(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;;;;/h9-16,36,49-51,57,80-81,87H,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);2*9-16,36,49-51,57,80-81H,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-3;2*-4;2*+1;+3;+1/t49-,50-,51-,57?;2*49-,50-,51-;;;;/m000..../s1/i;;;1-2;1-4;1+2;
InChIKeySDQGTXJSWBZAPI-SNUURDNISA-N
XLogP-10.52
TPSA1398.38 Ų
H-Bond Donors31
H-Bond Acceptors84
Rotatable Bonds134
Heavy Atoms298
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004563.36
LogP ≤ 5-10.52
H-Bond Donors ≤ 531
H-Bond Acceptors ≤ 1084

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Frequently Asked Questions

What is the IUPAC name of CID 161330465?
The IUPAC name of CID 161330465 (CID 161330465) is not available.
What is the SMILES notation for CID 161330465?
The canonical SMILES for CID 161330465 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(CO[C-]=O)CCN(CO[C-]=O)CCN(CC([O-])O)CC3)nn2)s1.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(CO[C-]=O)CCN(CO[C-]=O)CCN(CC([O-])O[111In])CC3)nn2)s1.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(CO[C-]=O)CCN(CO[C-]=O)CCN(CC([O-])O[68Ga])CC3)nn2)s1.[177Lu+3].[Na+].
What is the InChIKey of CID 161330465?
The InChIKey is SDQGTXJSWBZAPI-SNUURDNISA-N. The full InChI is InChI=1S/C62H88N15O20S.2C62H87N15O20S.Ga.In.Lu.Na/c3*1-43-69-71-61(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;;;;/h9-16,36,49-51,57,80-81,87H,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);2*9-16,36,49-51,57,80-81H,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-3;2*-4;2*+1;+3;+1/t49-,50-,51-,57?;2*49-,50-,51-;;;;/m000..../s1/i;;;1-2;1-4;1+2;.
What are the key properties of CID 161330465?
CID 161330465 has a molecular weight of 4563.36 g/mol, XLogP of -10.52, 134 rotatable bonds, 31 hydrogen bond donors, and 84 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161330465 is sourced from PubChem (CID 161330465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).