21-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-28-[(5-methylsulfonylthiophen-2-yl)methyl]-16,19,27,30-tetraoxo-18-[(5-sulfothiophen-2-yl)methyl]-10,43-dioxa-3,17,20,26,29-pentaza-36-azoniatetracyclo[34.2.2.26,9.12,5]tritetraconta-1(38),2,4,6,8,36,39,41-octaene-8-sulfonic acid

C57H71N8O19S5+ — CID 56639959

IUPAC21-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-28-[(5-methylsulfonylthiophen-2-yl)methyl]-16,19,27,30-tetraoxo-18-[(5-sulfothiophen-2-yl)methyl]-10,43-dioxa-3,17,20,26,29-pentaza-36-azoniatetracyclo[34.2.2.26,9.12,5]tritetraconta-1(38),2,4,6,8,36,39,41-octaene-8-sulfonic acid
SMILESCS(=O)(=O)c1ccc(CC2NC(=O)CCCCC[n+]3ccc(cc3)-c3ncc(o3)-c3ccc(c(S(=O)(=O)O)c3)OCCCCCC(=O)NC(Cc3ccc(S(=O)(=O)O)s3)C(=O)NC(C(=O)NCCCCCC(=O)ON3C(=O)CCC3=O)CCCCNC2=O)s1
InChIInChI=1S/C57H70N8O19S5/c1-87(74,75)52-23-18-39(85-52)34-42-55(72)59-28-10-8-13-41(54(71)58-27-9-2-7-16-51(70)84-65-49(68)21-22-50(65)69)63-56(73)43(35-40-19-24-53(86-40)89(79,80)81)62-48(67)15-6-4-12-32-82-44-20-17-38(33-46(44)88(76,77)78)45-36-60-57(83-45)37-25-30-64(31-26-37)29-11-3-5-14-47(66)61-42/h17-20,23-26,30-31,33,36,41-43H,2-16,21-22,27-29,32,34-35H2,1H3,(H6-,58,59,61,62,63,66,67,71,72,73,76,77,78,79,80,81)/p+1
InChIKeyIVECMNFLQJZJBM-UHFFFAOYSA-O
MW1332.57 g/mol
LogP4.34
Rot. Bonds15

About 21-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-28-[(5-methylsulfonylthiophen-2-yl)methyl]-16,19,27,30-tetraoxo-18-[(5-sulfothiophen-2-yl)methyl]-10,43-dioxa-3,17,20,26,29-pentaza-36-azoniatetracyclo[34.2.2.26,9.12,5]tritetraconta-1(38),2,4,6,8,36,39,41-octaene-8-sulfonic acid

21-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-28-[(5-methylsulfonylthiophen-2-yl)methyl]-16,19,27,30-tetraoxo-18-[(5-sulfothiophen-2-yl)methyl]-10,43-dioxa-3,17,20,26,29-pentaza-36-azoniatetracyclo[34.2.2.26,9.12,5]tritetraconta-1(38),2,4,6,8,36,39,41-octaene-8-sulfonic acid (PubChem CID 56639959) has the molecular formula C57H71N8O19S5+ and a molecular weight of 1332.57 g/mol. Its IUPAC name is 21-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-28-[(5-methylsulfonylthiophen-2-yl)methyl]-16,19,27,30-tetraoxo-18-[(5-sulfothiophen-2-yl)methyl]-10,43-dioxa-3,17,20,26,29-pentaza-36-azoniatetracyclo[34.2.2.26,9.12,5]tritetraconta-1(38),2,4,6,8,36,39,41-octaene-8-sulfonic acid.

Molecular Properties

Compound Name21-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-28-[(5-methylsulfonylthiophen-2-yl)methyl]-16,19,27,30-tetraoxo-18-[(5-sulfothiophen-2-yl)methyl]-10,43-dioxa-3,17,20,26,29-pentaza-36-azoniatetracyclo[34.2.2.26,9.12,5]tritetraconta-1(38),2,4,6,8,36,39,41-octaene-8-sulfonic acid
PubChem CID56639959
Molecular FormulaC57H71N8O19S5+
Molecular Weight1332.57 g/mol
Exact Mass1331.34
IUPAC Name21-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-28-[(5-methylsulfonylthiophen-2-yl)methyl]-16,19,27,30-tetraoxo-18-[(5-sulfothiophen-2-yl)methyl]-10,43-dioxa-3,17,20,26,29-pentaza-36-azoniatetracyclo[34.2.2.26,9.12,5]tritetraconta-1(38),2,4,6,8,36,39,41-octaene-8-sulfonic acid
SMILESCS(=O)(=O)c1ccc(CC2NC(=O)CCCCC[n+]3ccc(cc3)-c3ncc(o3)-c3ccc(c(S(=O)(=O)O)c3)OCCCCCC(=O)NC(Cc3ccc(S(=O)(=O)O)s3)C(=O)NC(C(=O)NCCCCCC(=O)ON3C(=O)CCC3=O)CCCCNC2=O)s1
InChIInChI=1S/C57H70N8O19S5/c1-87(74,75)52-23-18-39(85-52)34-42-55(72)59-28-10-8-13-41(54(71)58-27-9-2-7-16-51(70)84-65-49(68)21-22-50(65)69)63-56(73)43(35-40-19-24-53(86-40)89(79,80)81)62-48(67)15-6-4-12-32-82-44-20-17-38(33-46(44)88(76,77)78)45-36-60-57(83-45)37-25-30-64(31-26-37)29-11-3-5-14-47(66)61-42/h17-20,23-26,30-31,33,36,41-43H,2-16,21-22,27-29,32,34-35H2,1H3,(H6-,58,59,61,62,63,66,67,71,72,73,76,77,78,79,80,81)/p+1
InChIKeyIVECMNFLQJZJBM-UHFFFAOYSA-O
XLogP4.34
TPSA391.20 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds15
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001332.57
LogP ≤ 54.34
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 21-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-28-[(5-methylsulfonylthiophen-2-yl)methyl]-16,19,27,30-tetraoxo-18-[(5-sulfothiophen-2-yl)methyl]-10,43-dioxa-3,17,20,26,29-pentaza-36-azoniatetracyclo[34.2.2.26,9.12,5]tritetraconta-1(38),2,4,6,8,36,39,41-octaene-8-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 21-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-28-[(5-methylsulfonylthiophen-2-yl)methyl]-16,19,27,30-tetraoxo-18-[(5-sulfothiophen-2-yl)methyl]-10,43-dioxa-3,17,20,26,29-pentaza-36-azoniatetracyclo[34.2.2.26,9.12,5]tritetraconta-1(38),2,4,6,8,36,39,41-octaene-8-sulfonic acid?
The IUPAC name of 21-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-28-[(5-methylsulfonylthiophen-2-yl)methyl]-16,19,27,30-tetraoxo-18-[(5-sulfothiophen-2-yl)methyl]-10,43-dioxa-3,17,20,26,29-pentaza-36-azoniatetracyclo[34.2.2.26,9.12,5]tritetraconta-1(38),2,4,6,8,36,39,41-octaene-8-sulfonic acid (CID 56639959) is 21-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-28-[(5-methylsulfonylthiophen-2-yl)methyl]-16,19,27,30-tetraoxo-18-[(5-sulfothiophen-2-yl)methyl]-10,43-dioxa-3,17,20,26,29-pentaza-36-azoniatetracyclo[34.2.2.26,9.12,5]tritetraconta-1(38),2,4,6,8,36,39,41-octaene-8-sulfonic acid.
What is the SMILES notation for 21-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-28-[(5-methylsulfonylthiophen-2-yl)methyl]-16,19,27,30-tetraoxo-18-[(5-sulfothiophen-2-yl)methyl]-10,43-dioxa-3,17,20,26,29-pentaza-36-azoniatetracyclo[34.2.2.26,9.12,5]tritetraconta-1(38),2,4,6,8,36,39,41-octaene-8-sulfonic acid?
The canonical SMILES for 21-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-28-[(5-methylsulfonylthiophen-2-yl)methyl]-16,19,27,30-tetraoxo-18-[(5-sulfothiophen-2-yl)methyl]-10,43-dioxa-3,17,20,26,29-pentaza-36-azoniatetracyclo[34.2.2.26,9.12,5]tritetraconta-1(38),2,4,6,8,36,39,41-octaene-8-sulfonic acid is CS(=O)(=O)c1ccc(CC2NC(=O)CCCCC[n+]3ccc(cc3)-c3ncc(o3)-c3ccc(c(S(=O)(=O)O)c3)OCCCCCC(=O)NC(Cc3ccc(S(=O)(=O)O)s3)C(=O)NC(C(=O)NCCCCCC(=O)ON3C(=O)CCC3=O)CCCCNC2=O)s1.
What is the InChIKey of 21-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-28-[(5-methylsulfonylthiophen-2-yl)methyl]-16,19,27,30-tetraoxo-18-[(5-sulfothiophen-2-yl)methyl]-10,43-dioxa-3,17,20,26,29-pentaza-36-azoniatetracyclo[34.2.2.26,9.12,5]tritetraconta-1(38),2,4,6,8,36,39,41-octaene-8-sulfonic acid?
The InChIKey is IVECMNFLQJZJBM-UHFFFAOYSA-O. The full InChI is InChI=1S/C57H70N8O19S5/c1-87(74,75)52-23-18-39(85-52)34-42-55(72)59-28-10-8-13-41(54(71)58-27-9-2-7-16-51(70)84-65-49(68)21-22-50(65)69)63-56(73)43(35-40-19-24-53(86-40)89(79,80)81)62-48(67)15-6-4-12-32-82-44-20-17-38(33-46(44)88(76,77)78)45-36-60-57(83-45)37-25-30-64(31-26-37)29-11-3-5-14-47(66)61-42/h17-20,23-26,30-31,33,36,41-43H,2-16,21-22,27-29,32,34-35H2,1H3,(H6-,58,59,61,62,63,66,67,71,72,73,76,77,78,79,80,81)/p+1.
What are the key properties of 21-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-28-[(5-methylsulfonylthiophen-2-yl)methyl]-16,19,27,30-tetraoxo-18-[(5-sulfothiophen-2-yl)methyl]-10,43-dioxa-3,17,20,26,29-pentaza-36-azoniatetracyclo[34.2.2.26,9.12,5]tritetraconta-1(38),2,4,6,8,36,39,41-octaene-8-sulfonic acid?
21-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-28-[(5-methylsulfonylthiophen-2-yl)methyl]-16,19,27,30-tetraoxo-18-[(5-sulfothiophen-2-yl)methyl]-10,43-dioxa-3,17,20,26,29-pentaza-36-azoniatetracyclo[34.2.2.26,9.12,5]tritetraconta-1(38),2,4,6,8,36,39,41-octaene-8-sulfonic acid has a molecular weight of 1332.57 g/mol, XLogP of 4.34, 15 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 21-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-28-[(5-methylsulfonylthiophen-2-yl)methyl]-16,19,27,30-tetraoxo-18-[(5-sulfothiophen-2-yl)methyl]-10,43-dioxa-3,17,20,26,29-pentaza-36-azoniatetracyclo[34.2.2.26,9.12,5]tritetraconta-1(38),2,4,6,8,36,39,41-octaene-8-sulfonic acid is sourced from PubChem (CID 56639959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).