2-[20-(3-sulfinopropyl)-6-(3-sulfopropyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),4,10,12,15,21-hexaen-13-yl]benzoic acid

C32H36N2O8S2 — CID 126691787

IUPAC2-[20-(3-sulfinopropyl)-6-(3-sulfopropyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),4,10,12,15,21-hexaen-13-yl]benzoic acid
SMILESO=C(O)c1ccccc1C1=C2C=C3CCCN(CCCS(=O)(=O)O)C3=CC2Oc2cc3c(cc21)CCCN3CCCS(=O)O
InChIInChI=1S/C32H36N2O8S2/c35-32(36)24-10-2-1-9-23(24)31-25-17-21-7-3-11-33(13-5-15-43(37)38)27(21)19-29(25)42-30-20-28-22(18-26(30)31)8-4-12-34(28)14-6-16-44(39,40)41/h1-2,9-10,17-20,30H,3-8,11-16H2,(H,35,36)(H,37,38)(H,39,40,41)
InChIKeyRORHVWHMAKAYNB-UHFFFAOYSA-N
MW640.78 g/mol
LogP4.51
Rot. Bonds10

About 2-[20-(3-sulfinopropyl)-6-(3-sulfopropyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),4,10,12,15,21-hexaen-13-yl]benzoic acid

2-[20-(3-sulfinopropyl)-6-(3-sulfopropyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),4,10,12,15,21-hexaen-13-yl]benzoic acid (PubChem CID 126691787) has the molecular formula C32H36N2O8S2 and a molecular weight of 640.78 g/mol. Its IUPAC name is 2-[20-(3-sulfinopropyl)-6-(3-sulfopropyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),4,10,12,15,21-hexaen-13-yl]benzoic acid.

Molecular Properties

Compound Name2-[20-(3-sulfinopropyl)-6-(3-sulfopropyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),4,10,12,15,21-hexaen-13-yl]benzoic acid
PubChem CID126691787
Molecular FormulaC32H36N2O8S2
Molecular Weight640.78 g/mol
Exact Mass640.19
IUPAC Name2-[20-(3-sulfinopropyl)-6-(3-sulfopropyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),4,10,12,15,21-hexaen-13-yl]benzoic acid
SMILESO=C(O)c1ccccc1C1=C2C=C3CCCN(CCCS(=O)(=O)O)C3=CC2Oc2cc3c(cc21)CCCN3CCCS(=O)O
InChIInChI=1S/C32H36N2O8S2/c35-32(36)24-10-2-1-9-23(24)31-25-17-21-7-3-11-33(13-5-15-43(37)38)27(21)19-29(25)42-30-20-28-22(18-26(30)31)8-4-12-34(28)14-6-16-44(39,40)41/h1-2,9-10,17-20,30H,3-8,11-16H2,(H,35,36)(H,37,38)(H,39,40,41)
InChIKeyRORHVWHMAKAYNB-UHFFFAOYSA-N
XLogP4.51
TPSA144.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.78
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[7-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydro-2H-quinolin-1-yl]propane-1-sulfonic acid
CID 71527197
4-(7-methyl-13-oxa-3,17-diaza-7-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),3,5,7,9,15,21-octaen-17-yl)butanoic acid
CID 169208634
3-(2-oxopyrrolidin-1-yl)propane-1-sulfonic acid
CID 129048427
2-(6,20-diethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid;(2,5-dioxopyrrolidin-1-yl) acetate;perchlorate
CID 169450608
1-[3-(oxolan-2-yl)propyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 65162308
2-(2-aminophenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-oxazole-4-carboxamide
CID 3871049
4-(3,4-dihydro-2H-quinolin-1-yl)-N-methylbutan-1-amine
CID 60840995
1-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-3-(3,5-dimethylphenyl)urea
CID 23609343
5-(3,4-dihydro-2H-quinolin-1-yl)pentan-1-ol
CID 13472126
2-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]benzoic acid
CID 17212317
butane-1-sulfonic acid;1-octylpyrrolidin-2-one
CID 174526304
1-(2-fluoroethyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 80695916

Frequently Asked Questions

What is the IUPAC name of 2-[20-(3-sulfinopropyl)-6-(3-sulfopropyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),4,10,12,15,21-hexaen-13-yl]benzoic acid?
The IUPAC name of 2-[20-(3-sulfinopropyl)-6-(3-sulfopropyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),4,10,12,15,21-hexaen-13-yl]benzoic acid (CID 126691787) is 2-[20-(3-sulfinopropyl)-6-(3-sulfopropyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),4,10,12,15,21-hexaen-13-yl]benzoic acid.
What is the SMILES notation for 2-[20-(3-sulfinopropyl)-6-(3-sulfopropyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),4,10,12,15,21-hexaen-13-yl]benzoic acid?
The canonical SMILES for 2-[20-(3-sulfinopropyl)-6-(3-sulfopropyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),4,10,12,15,21-hexaen-13-yl]benzoic acid is O=C(O)c1ccccc1C1=C2C=C3CCCN(CCCS(=O)(=O)O)C3=CC2Oc2cc3c(cc21)CCCN3CCCS(=O)O.
What is the InChIKey of 2-[20-(3-sulfinopropyl)-6-(3-sulfopropyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),4,10,12,15,21-hexaen-13-yl]benzoic acid?
The InChIKey is RORHVWHMAKAYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O8S2/c35-32(36)24-10-2-1-9-23(24)31-25-17-21-7-3-11-33(13-5-15-43(37)38)27(21)19-29(25)42-30-20-28-22(18-26(30)31)8-4-12-34(28)14-6-16-44(39,40)41/h1-2,9-10,17-20,30H,3-8,11-16H2,(H,35,36)(H,37,38)(H,39,40,41).
What are the key properties of 2-[20-(3-sulfinopropyl)-6-(3-sulfopropyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),4,10,12,15,21-hexaen-13-yl]benzoic acid?
2-[20-(3-sulfinopropyl)-6-(3-sulfopropyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),4,10,12,15,21-hexaen-13-yl]benzoic acid has a molecular weight of 640.78 g/mol, XLogP of 4.51, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[20-(3-sulfinopropyl)-6-(3-sulfopropyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),4,10,12,15,21-hexaen-13-yl]benzoic acid is sourced from PubChem (CID 126691787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).