2,3,5-trichloro-4-[2-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-6-(4-hydroxysulfanyl-7,7,9,17,19,19-hexamethyl-22-sulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-13-yl)benzoic acid

C44H45Cl3N4O12S3 — CID 91202090

IUPAC2,3,5-trichloro-4-[2-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-6-(4-hydroxysulfanyl-7,7,9,17,19,19-hexamethyl-22-sulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-13-yl)benzoic acid
SMILESCC1=CC(C)(C)N=c2c1cc1c(c2SO)Oc2c(cc3c(c2S(=O)(=O)O)NC(C)(C)CC3C)C=1c1c(Cl)c(SCC(=O)NCCCCCC(=O)On2c(O)ccc2O)c(Cl)c(Cl)c1C(=O)O
InChIInChI=1S/C44H45Cl3N4O12S3/c1-19-16-43(3,4)49-35-21(19)14-23-29(24-15-22-20(2)17-44(5,6)50-36(22)41(66(59,60)61)38(24)62-37(23)40(35)65-58)30-31(42(56)57)32(45)34(47)39(33(30)46)64-18-25(52)48-13-9-7-8-10-28(55)63-51-26(53)11-12-27(51)54/h11-12,14-16,20,50,53-54,58H,7-10,13,17-18H2,1-6H3,(H,48,52)(H,56,57)(H,59,60,61)
InChIKeyNNQCKKRXJYZGSI-UHFFFAOYSA-N
MW1024.42 g/mol
LogP8.66
Rot. Bonds14

About 2,3,5-trichloro-4-[2-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-6-(4-hydroxysulfanyl-7,7,9,17,19,19-hexamethyl-22-sulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-13-yl)benzoic acid

2,3,5-trichloro-4-[2-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-6-(4-hydroxysulfanyl-7,7,9,17,19,19-hexamethyl-22-sulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-13-yl)benzoic acid (PubChem CID 91202090) has the molecular formula C44H45Cl3N4O12S3 and a molecular weight of 1024.42 g/mol. Its IUPAC name is 2,3,5-trichloro-4-[2-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-6-(4-hydroxysulfanyl-7,7,9,17,19,19-hexamethyl-22-sulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-13-yl)benzoic acid.

Molecular Properties

Compound Name2,3,5-trichloro-4-[2-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-6-(4-hydroxysulfanyl-7,7,9,17,19,19-hexamethyl-22-sulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-13-yl)benzoic acid
PubChem CID91202090
Molecular FormulaC44H45Cl3N4O12S3
Molecular Weight1024.42 g/mol
Exact Mass1022.13
IUPAC Name2,3,5-trichloro-4-[2-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-6-(4-hydroxysulfanyl-7,7,9,17,19,19-hexamethyl-22-sulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-13-yl)benzoic acid
SMILESCC1=CC(C)(C)N=c2c1cc1c(c2SO)Oc2c(cc3c(c2S(=O)(=O)O)NC(C)(C)CC3C)C=1c1c(Cl)c(SCC(=O)NCCCCCC(=O)On2c(O)ccc2O)c(Cl)c(Cl)c1C(=O)O
InChIInChI=1S/C44H45Cl3N4O12S3/c1-19-16-43(3,4)49-35-21(19)14-23-29(24-15-22-20(2)17-44(5,6)50-36(22)41(66(59,60)61)38(24)62-37(23)40(35)65-58)30-31(42(56)57)32(45)34(47)39(33(30)46)64-18-25(52)48-13-9-7-8-10-28(55)63-51-26(53)11-12-27(51)54/h11-12,14-16,20,50,53-54,58H,7-10,13,17-18H2,1-6H3,(H,48,52)(H,56,57)(H,59,60,61)
InChIKeyNNQCKKRXJYZGSI-UHFFFAOYSA-N
XLogP8.66
TPSA246.31 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001024.42
LogP ≤ 58.66
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze 2,3,5-trichloro-4-[2-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-6-(4-hydroxysulfanyl-7,7,9,17,19,19-hexamethyl-22-sulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-13-yl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3,5-trichloro-4-[2-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-6-(4-hydroxysulfanyl-7,7,9,17,19,19-hexamethyl-22-sulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-13-yl)benzoic acid?
The IUPAC name of 2,3,5-trichloro-4-[2-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-6-(4-hydroxysulfanyl-7,7,9,17,19,19-hexamethyl-22-sulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-13-yl)benzoic acid (CID 91202090) is 2,3,5-trichloro-4-[2-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-6-(4-hydroxysulfanyl-7,7,9,17,19,19-hexamethyl-22-sulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-13-yl)benzoic acid.
What is the SMILES notation for 2,3,5-trichloro-4-[2-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-6-(4-hydroxysulfanyl-7,7,9,17,19,19-hexamethyl-22-sulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-13-yl)benzoic acid?
The canonical SMILES for 2,3,5-trichloro-4-[2-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-6-(4-hydroxysulfanyl-7,7,9,17,19,19-hexamethyl-22-sulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-13-yl)benzoic acid is CC1=CC(C)(C)N=c2c1cc1c(c2SO)Oc2c(cc3c(c2S(=O)(=O)O)NC(C)(C)CC3C)C=1c1c(Cl)c(SCC(=O)NCCCCCC(=O)On2c(O)ccc2O)c(Cl)c(Cl)c1C(=O)O.
What is the InChIKey of 2,3,5-trichloro-4-[2-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-6-(4-hydroxysulfanyl-7,7,9,17,19,19-hexamethyl-22-sulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-13-yl)benzoic acid?
The InChIKey is NNQCKKRXJYZGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H45Cl3N4O12S3/c1-19-16-43(3,4)49-35-21(19)14-23-29(24-15-22-20(2)17-44(5,6)50-36(22)41(66(59,60)61)38(24)62-37(23)40(35)65-58)30-31(42(56)57)32(45)34(47)39(33(30)46)64-18-25(52)48-13-9-7-8-10-28(55)63-51-26(53)11-12-27(51)54/h11-12,14-16,20,50,53-54,58H,7-10,13,17-18H2,1-6H3,(H,48,52)(H,56,57)(H,59,60,61).
What are the key properties of 2,3,5-trichloro-4-[2-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-6-(4-hydroxysulfanyl-7,7,9,17,19,19-hexamethyl-22-sulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-13-yl)benzoic acid?
2,3,5-trichloro-4-[2-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-6-(4-hydroxysulfanyl-7,7,9,17,19,19-hexamethyl-22-sulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-13-yl)benzoic acid has a molecular weight of 1024.42 g/mol, XLogP of 8.66, 14 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trichloro-4-[2-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-6-(4-hydroxysulfanyl-7,7,9,17,19,19-hexamethyl-22-sulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-13-yl)benzoic acid is sourced from PubChem (CID 91202090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).