CID 166144645

C51H79N8O7S2Sb — CID 166144645

IUPAC—
SMILESCC.CC1COCCN1C=O.CCn1c(-c2cccnc2C(C)OC)c(CC(C)(C)COC=O)c2cc(-c3csc(CC(NC(=O)C(SN(C)C)C(C)C)C(=O)N4CCCCN4C)n3)ccc21.C[Sb]
InChIInChI=1S/C42H59N7O5S2.C6H11NO2.C2H6.CH3.Sb/c1-11-48-35-17-16-29(21-31(35)32(23-42(5,6)25-54-26-50)38(48)30-15-14-18-43-37(30)28(4)53-10)34-24-55-36(44-34)22-33(41(52)49-20-13-12-19-47(49)9)45-40(51)39(27(2)3)56-46(7)8;1-6-4-9-3-2-7(6)5-8;1-2;;/h14-18,21,24,26-28,33,39H,11-13,19-20,22-23,25H2,1-10H3,(H,45,51);5-6H,2-4H2,1H3;1-2H3;1H3;
InChIKeyUHDWWBYWZARTGB-UHFFFAOYSA-N
MW1102.14 g/mol
LogP8.12
Rot. Bonds19

About CID 166144645

CID 166144645 (PubChem CID 166144645) has the molecular formula C51H79N8O7S2Sb and a molecular weight of 1102.14 g/mol.

Molecular Properties

Compound NameCID 166144645
PubChem CID166144645
Molecular FormulaC51H79N8O7S2Sb
Molecular Weight1102.14 g/mol
Exact Mass1100.46
IUPAC Name—
SMILESCC.CC1COCCN1C=O.CCn1c(-c2cccnc2C(C)OC)c(CC(C)(C)COC=O)c2cc(-c3csc(CC(NC(=O)C(SN(C)C)C(C)C)C(=O)N4CCCCN4C)n3)ccc21.C[Sb]
InChIInChI=1S/C42H59N7O5S2.C6H11NO2.C2H6.CH3.Sb/c1-11-48-35-17-16-29(21-31(35)32(23-42(5,6)25-54-26-50)38(48)30-15-14-18-43-37(30)28(4)53-10)34-24-55-36(44-34)22-33(41(52)49-20-13-12-19-47(49)9)45-40(51)39(27(2)3)56-46(7)8;1-6-4-9-3-2-7(6)5-8;1-2;;/h14-18,21,24,26-28,33,39H,11-13,19-20,22-23,25H2,1-10H3,(H,45,51);5-6H,2-4H2,1H3;1-2H3;1H3;
InChIKeyUHDWWBYWZARTGB-UHFFFAOYSA-N
XLogP8.12
TPSA151.67 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001102.14
LogP ≤ 58.12
H-Bond Donors ≤ 51
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

CID 166145059
CID 166145059
CID 171516462
CID 171516462
[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] formate
CID 166144760
[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
[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
[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
tert-butyl N-[(2S)-1-(diazinan-1-yl)-3-[4-[3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-[2-(oxan-4-yloxy)ethyl]indol-5-yl]-1,3-thiazol-2-yl]-1-oxopropan-2-yl]carbamate
CID 162764146
[3-[5-[2-[3-(diazinan-1-yl)-2-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-5-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate
CID 162762517
[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
[3-[5-[2-[6-aminosulfanyl-2-(3,4-dimethylpent-1-en-2-ylamino)-2-methyl-7-oxoheptyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;ethane;1-[(5S)-4-ethenyl-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;methanamine
CID 171517044
[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

Frequently Asked Questions

What is the IUPAC name of CID 166144645?
The IUPAC name of CID 166144645 (CID 166144645) is not available.
What is the SMILES notation for CID 166144645?
The canonical SMILES for CID 166144645 is CC.CC1COCCN1C=O.CCn1c(-c2cccnc2C(C)OC)c(CC(C)(C)COC=O)c2cc(-c3csc(CC(NC(=O)C(SN(C)C)C(C)C)C(=O)N4CCCCN4C)n3)ccc21.C[Sb].
What is the InChIKey of CID 166144645?
The InChIKey is UHDWWBYWZARTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H59N7O5S2.C6H11NO2.C2H6.CH3.Sb/c1-11-48-35-17-16-29(21-31(35)32(23-42(5,6)25-54-26-50)38(48)30-15-14-18-43-37(30)28(4)53-10)34-24-55-36(44-34)22-33(41(52)49-20-13-12-19-47(49)9)45-40(51)39(27(2)3)56-46(7)8;1-6-4-9-3-2-7(6)5-8;1-2;;/h14-18,21,24,26-28,33,39H,11-13,19-20,22-23,25H2,1-10H3,(H,45,51);5-6H,2-4H2,1H3;1-2H3;1H3;.
What are the key properties of CID 166144645?
CID 166144645 has a molecular weight of 1102.14 g/mol, XLogP of 8.12, 19 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166144645 is sourced from PubChem (CID 166144645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).