CID 132579143

C33H41N2O9S+2 — CID 132579143

IUPAC—
SMILESCc1cc(OCCC[S+](C)([O])=O)cc(C)c1-c1cccc(COc2cc3c(cn2)[C@H]2[C@@H](C3)[C@@H]2C(=O)O[NH2+]C(CO)(CO)CO)c1
InChIInChI=1S/C33H40N2O9S/c1-20-10-25(42-8-5-9-45(3,40)41)11-21(2)29(20)23-7-4-6-22(12-23)16-43-28-14-24-13-26-30(27(24)15-34-28)31(26)32(39)44-35-33(17-36,18-37)19-38/h4,6-7,10-12,14-15,26,30-31,35-38H,5,8-9,13,16-19H2,1-3H3/q+1/p+1/t26-,30-,31+/m1/s1
InChIKeyLGBGHQREHQGBIC-KPNCYPGSSA-O
MW641.76 g/mol
LogP1.81
Rot. Bonds15

About CID 132579143

CID 132579143 (PubChem CID 132579143) has the molecular formula C33H41N2O9S+2 and a molecular weight of 641.76 g/mol.

Molecular Properties

Compound NameCID 132579143
PubChem CID132579143
Molecular FormulaC33H41N2O9S+2
Molecular Weight641.76 g/mol
Exact Mass641.25
IUPAC Name—
SMILESCc1cc(OCCC[S+](C)([O])=O)cc(C)c1-c1cccc(COc2cc3c(cn2)[C@H]2[C@@H](C3)[C@@H]2C(=O)O[NH2+]C(CO)(CO)CO)c1
InChIInChI=1S/C33H40N2O9S/c1-20-10-25(42-8-5-9-45(3,40)41)11-21(2)29(20)23-7-4-6-22(12-23)16-43-28-14-24-13-26-30(27(24)15-34-28)31(26)32(39)44-35-33(17-36,18-37)19-38/h4,6-7,10-12,14-15,26,30-31,35-38H,5,8-9,13,16-19H2,1-3H3/q+1/p+1/t26-,30-,31+/m1/s1
InChIKeyLGBGHQREHQGBIC-KPNCYPGSSA-O
XLogP1.81
TPSA171.92 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.76
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S,4R)-8-[[3-[4-(4-isocyano-4-methylpentoxy)-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 123938142
8-[[3-[4-[(3,3-difluorocyclobutyl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 123468116
1-[(2S,3S,4R)-8-[[3-[4-(3-isocyano-3-methylcyclobutyl)oxy-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone
CID 159294613
ethyl 3-ethyl-4-[[3-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]-2,6-dimethylphenyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate
CID 123900771
ethyl (2R,3S,4R)-8-[[3-[4-(4-cyano-4-methylpentoxy)-2,6-dimethylphenyl]phenyl]methoxy]-10-ethyl-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate
CID 155657592
lithium;bis(1-isocyano-1-methylcyclobutane);(3S,4R)-8-[[3-(4-methoxy-2,6-dimethylphenyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid;1-[(3S,4R)-8-[[3-(4-methoxy-2,6-dimethylphenyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone;hydroxide
CID 159172388
4-[[3-[2,4-dimethyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 123237921
2-[6-[[3-[2-(hydroxymethyl)-6-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydrothieno[3,2-c]pyridin-3-yl]acetic acid
CID 121471794
2-[6-[[3-[4-(3-ethylsulfonylpropoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydrothieno[3,2-c]pyridin-3-yl]acetic acid
CID 121471804
CID 159294611
CID 159294611
5-[4-[3-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)phenyl]-3,5-dimethylphenoxy]-2,2-dimethylpentanenitrile;ethyl formate
CID 144562832
(2S,3S,4R)-8-[[5-[4-(2,3-dihydroxypropoxy)-2,6-dimethylphenyl]-2-fluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 73051871

Frequently Asked Questions

What is the IUPAC name of CID 132579143?
The IUPAC name of CID 132579143 (CID 132579143) is not available.
What is the SMILES notation for CID 132579143?
The canonical SMILES for CID 132579143 is Cc1cc(OCCC[S+](C)([O])=O)cc(C)c1-c1cccc(COc2cc3c(cn2)[C@H]2[C@@H](C3)[C@@H]2C(=O)O[NH2+]C(CO)(CO)CO)c1.
What is the InChIKey of CID 132579143?
The InChIKey is LGBGHQREHQGBIC-KPNCYPGSSA-O. The full InChI is InChI=1S/C33H40N2O9S/c1-20-10-25(42-8-5-9-45(3,40)41)11-21(2)29(20)23-7-4-6-22(12-23)16-43-28-14-24-13-26-30(27(24)15-34-28)31(26)32(39)44-35-33(17-36,18-37)19-38/h4,6-7,10-12,14-15,26,30-31,35-38H,5,8-9,13,16-19H2,1-3H3/q+1/p+1/t26-,30-,31+/m1/s1.
What are the key properties of CID 132579143?
CID 132579143 has a molecular weight of 641.76 g/mol, XLogP of 1.81, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 132579143 is sourced from PubChem (CID 132579143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).