5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-[7,7,19,19-tetramethyl-9,17-bis(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid

C37H33N3O13S2 — CID 25164099

IUPAC5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-[7,7,19,19-tetramethyl-9,17-bis(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid
SMILESCC1(C)C=C(CS(=O)(=O)O)c2cc3c(cc2=N1)Oc1cc2c(cc1C=3c1ccc(C(=O)ON3C(=O)CCC3=O)cc1C(=O)O)C(CS(=O)(=O)O)=CC(C)(C)N2
InChIInChI=1S/C37H33N3O13S2/c1-36(2)14-19(16-54(46,47)48)22-10-25-29(12-27(22)38-36)52-30-13-28-23(20(17-55(49,50)51)15-37(3,4)39-28)11-26(30)33(25)21-6-5-18(9-24(21)34(43)44)35(45)53-40-31(41)7-8-32(40)42/h5-6,9-15,38H,7-8,16-17H2,1-4H3,(H,43,44)(H,46,47,48)(H,49,50,51)
InChIKeyDJLBKHHGFYXTRY-UHFFFAOYSA-N
MW791.81 g/mol
LogP3.12
Rot. Bonds8

About 5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-[7,7,19,19-tetramethyl-9,17-bis(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid

5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-[7,7,19,19-tetramethyl-9,17-bis(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid (PubChem CID 25164099) has the molecular formula C37H33N3O13S2 and a molecular weight of 791.81 g/mol. Its IUPAC name is 5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-[7,7,19,19-tetramethyl-9,17-bis(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid.

Molecular Properties

Compound Name5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-[7,7,19,19-tetramethyl-9,17-bis(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid
PubChem CID25164099
Molecular FormulaC37H33N3O13S2
Molecular Weight791.81 g/mol
Exact Mass791.15
IUPAC Name5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-[7,7,19,19-tetramethyl-9,17-bis(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid
SMILESCC1(C)C=C(CS(=O)(=O)O)c2cc3c(cc2=N1)Oc1cc2c(cc1C=3c1ccc(C(=O)ON3C(=O)CCC3=O)cc1C(=O)O)C(CS(=O)(=O)O)=CC(C)(C)N2
InChIInChI=1S/C37H33N3O13S2/c1-36(2)14-19(16-54(46,47)48)22-10-25-29(12-27(22)38-36)52-30-13-28-23(20(17-55(49,50)51)15-37(3,4)39-28)11-26(30)33(25)21-6-5-18(9-24(21)34(43)44)35(45)53-40-31(41)7-8-32(40)42/h5-6,9-15,38H,7-8,16-17H2,1-4H3,(H,43,44)(H,46,47,48)(H,49,50,51)
InChIKeyDJLBKHHGFYXTRY-UHFFFAOYSA-N
XLogP3.12
TPSA243.34 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.81
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-[7,7,19,19-tetramethyl-9,17-bis(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-[7,7,19,19-tetramethyl-9,17-bis(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid?
The IUPAC name of 5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-[7,7,19,19-tetramethyl-9,17-bis(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid (CID 25164099) is 5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-[7,7,19,19-tetramethyl-9,17-bis(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid.
What is the SMILES notation for 5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-[7,7,19,19-tetramethyl-9,17-bis(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid?
The canonical SMILES for 5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-[7,7,19,19-tetramethyl-9,17-bis(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid is CC1(C)C=C(CS(=O)(=O)O)c2cc3c(cc2=N1)Oc1cc2c(cc1C=3c1ccc(C(=O)ON3C(=O)CCC3=O)cc1C(=O)O)C(CS(=O)(=O)O)=CC(C)(C)N2.
What is the InChIKey of 5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-[7,7,19,19-tetramethyl-9,17-bis(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid?
The InChIKey is DJLBKHHGFYXTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33N3O13S2/c1-36(2)14-19(16-54(46,47)48)22-10-25-29(12-27(22)38-36)52-30-13-28-23(20(17-55(49,50)51)15-37(3,4)39-28)11-26(30)33(25)21-6-5-18(9-24(21)34(43)44)35(45)53-40-31(41)7-8-32(40)42/h5-6,9-15,38H,7-8,16-17H2,1-4H3,(H,43,44)(H,46,47,48)(H,49,50,51).
What are the key properties of 5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-[7,7,19,19-tetramethyl-9,17-bis(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid?
5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-[7,7,19,19-tetramethyl-9,17-bis(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid has a molecular weight of 791.81 g/mol, XLogP of 3.12, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-[7,7,19,19-tetramethyl-9,17-bis(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid is sourced from PubChem (CID 25164099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).