CID 171516462

C48H71N8O7S2Sb — CID 171516462

IUPAC—
SMILESCCn1c(-c2cccnc2C(C)OC)c(CC(C)(C)COC=O)c2cc(-c3csc(CC(NC(=O)C(SN(C)C=O)C(C)C)C(=O)N4CCCCN4)n3)ccc21.COC1CN(C)C1C.C[Sb]
InChIInChI=1S/C41H55N7O6S2.C6H13NO.CH3.Sb/c1-9-47-34-15-14-28(19-30(34)31(21-41(5,6)23-54-25-50)37(47)29-13-12-16-42-36(29)27(4)53-8)33-22-55-35(44-33)20-32(40(52)48-18-11-10-17-43-48)45-39(51)38(26(2)3)56-46(7)24-49;1-5-6(8-3)4-7(5)2;;/h12-16,19,22,24-27,32,38,43H,9-11,17-18,20-21,23H2,1-8H3,(H,45,51);5-6H,4H2,1-3H3;1H3;
InChIKeyQJCUFYJABLPBEQ-UHFFFAOYSA-N
MW1058.04 g/mol
LogP6.75
Rot. Bonds20

About CID 171516462

CID 171516462 (PubChem CID 171516462) has the molecular formula C48H71N8O7S2Sb and a molecular weight of 1058.04 g/mol.

Molecular Properties

Compound NameCID 171516462
PubChem CID171516462
Molecular FormulaC48H71N8O7S2Sb
Molecular Weight1058.04 g/mol
Exact Mass1056.39
IUPAC Name—
SMILESCCn1c(-c2cccnc2C(C)OC)c(CC(C)(C)COC=O)c2cc(-c3csc(CC(NC(=O)C(SN(C)C=O)C(C)C)C(=O)N4CCCCN4)n3)ccc21.COC1CN(C)C1C.C[Sb]
InChIInChI=1S/C41H55N7O6S2.C6H13NO.CH3.Sb/c1-9-47-34-15-14-28(19-30(34)31(21-41(5,6)23-54-25-50)37(47)29-13-12-16-42-36(29)27(4)53-8)33-22-55-35(44-33)20-32(40(52)48-18-11-10-17-43-48)45-39(51)38(26(2)3)56-46(7)24-49;1-5-6(8-3)4-7(5)2;;/h12-16,19,22,24-27,32,38,43H,9-11,17-18,20-21,23H2,1-8H3,(H,45,51);5-6H,4H2,1-3H3;1H3;
InChIKeyQJCUFYJABLPBEQ-UHFFFAOYSA-N
XLogP6.75
TPSA160.46 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001058.04
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3-[5-[2-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate
CID 166144760
[3-[5-[2-[3-(diazinan-1-yl)-2-[[2-[[3-(methoxymethyl)azetidine-1-carbonyl]-methylamino]sulfanyl-3-methylbutanoyl]amino]-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate
CID 166144306
[3-[5-[2-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate;pyrrolidine-3-carbaldehyde
CID 166145209
CID 166145059
CID 166145059
CID 166144645
CID 166144645
[3-[5-[2-[2-[[2-cyclopentyl-2-[formyl(methyl)amino]acetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-1,3-thiazol-4-yl]-2-[2-(1-methoxyethyl)-3-pyridinyl]-1-methylindol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylbut-2-yn-1-one
CID 166144714
[3-[5-[2-[2-[[2-cyclopentyl-2-[3-[[(4-cyclopropyl-3,5-dimethylhept-1-en-2-yl)-ethylamino]methyl]pyrrolidin-1-yl]acetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate
CID 166116253
1-(diazinan-1-yl)-3-[4-[1-ethyl-3-(3-methoxy-2,2-dimethylpropyl)-2-(2-propan-2-yl-3-pyridinyl)indol-5-yl]-1,3-thiazol-2-yl]-2-(methylamino)propan-1-one
CID 166116138
[3-[5-[3-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate
CID 166115460
[3-[5-[3-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;2-methyl-1-prop-2-enoylazetidine-3-carbaldehyde
CID 166143980
[3-[5-[2-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-1,3-oxazol-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylprop-2-en-1-one
CID 168983135
[3-[5-[3-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-fluoro-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate
CID 166144182

Frequently Asked Questions

What is the IUPAC name of CID 171516462?
The IUPAC name of CID 171516462 (CID 171516462) is not available.
What is the SMILES notation for CID 171516462?
The canonical SMILES for CID 171516462 is CCn1c(-c2cccnc2C(C)OC)c(CC(C)(C)COC=O)c2cc(-c3csc(CC(NC(=O)C(SN(C)C=O)C(C)C)C(=O)N4CCCCN4)n3)ccc21.COC1CN(C)C1C.C[Sb].
What is the InChIKey of CID 171516462?
The InChIKey is QJCUFYJABLPBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H55N7O6S2.C6H13NO.CH3.Sb/c1-9-47-34-15-14-28(19-30(34)31(21-41(5,6)23-54-25-50)37(47)29-13-12-16-42-36(29)27(4)53-8)33-22-55-35(44-33)20-32(40(52)48-18-11-10-17-43-48)45-39(51)38(26(2)3)56-46(7)24-49;1-5-6(8-3)4-7(5)2;;/h12-16,19,22,24-27,32,38,43H,9-11,17-18,20-21,23H2,1-8H3,(H,45,51);5-6H,4H2,1-3H3;1H3;.
What are the key properties of CID 171516462?
CID 171516462 has a molecular weight of 1058.04 g/mol, XLogP of 6.75, 20 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171516462 is sourced from PubChem (CID 171516462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).