CID 166145059

C49H73N8O7S2Sb — CID 166145059

IUPAC—
SMILESCC1COCCN1C=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.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;;/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;1H3;
InChIKeyHKWZRHAPPQPCCV-UHFFFAOYSA-N
MW1072.07 g/mol
LogP7.09
Rot. Bonds19

About CID 166145059

CID 166145059 (PubChem CID 166145059) has the molecular formula C49H73N8O7S2Sb and a molecular weight of 1072.07 g/mol.

Molecular Properties

Compound NameCID 166145059
PubChem CID166145059
Molecular FormulaC49H73N8O7S2Sb
Molecular Weight1072.07 g/mol
Exact Mass1070.41
IUPAC Name—
SMILESCC1COCCN1C=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.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;;/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;1H3;
InChIKeyHKWZRHAPPQPCCV-UHFFFAOYSA-N
XLogP7.09
TPSA151.67 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001072.07
LogP ≤ 57.09
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 166144645
CID 166144645
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-[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-methylbutanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate
CID 166115460

Frequently Asked Questions

What is the IUPAC name of CID 166145059?
The IUPAC name of CID 166145059 (CID 166145059) is not available.
What is the SMILES notation for CID 166145059?
The canonical SMILES for CID 166145059 is 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 166145059?
The InChIKey is HKWZRHAPPQPCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H59N7O5S2.C6H11NO2.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;;/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;1H3;.
What are the key properties of CID 166145059?
CID 166145059 has a molecular weight of 1072.07 g/mol, XLogP of 7.09, 19 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166145059 is sourced from PubChem (CID 166145059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).