4-[2-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-2-oxoethyl]sulfanyl-2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid

C52H47Cl3N4O11S3 — CID 155920625

IUPAC4-[2-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-2-oxoethyl]sulfanyl-2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid
SMILESCC1CC(C)(C)Nc2c1cc1c(c2S(=O)(=O)O)Oc2c(S(=O)(=O)O)c3c(cc2=C1c1c(Cl)c(SCC(=O)NCCC(=O)N2Cc4ccccc4C#Cc4ccccc42)c(Cl)c(Cl)c1C(=O)O)C(C)CC(C)(C)N=3
InChIInChI=1S/C52H47Cl3N4O11S3/c1-25-21-51(3,4)57-43-30(25)19-32-37(33-20-31-26(2)22-52(5,6)58-44(31)49(73(67,68)69)46(33)70-45(32)48(43)72(64,65)66)38-39(50(62)63)40(53)42(55)47(41(38)54)71-24-35(60)56-18-17-36(61)59-23-29-13-8-7-11-27(29)15-16-28-12-9-10-14-34(28)59/h7-14,19-20,25-26,57H,17-18,21-24H2,1-6H3,(H,56,60)(H,62,63)(H,64,65,66)(H,67,68,69)
InChIKeyJVEBSIZOSZJGCF-UHFFFAOYSA-N
MW1106.52 g/mol
LogP9.34
Rot. Bonds10

About 4-[2-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-2-oxoethyl]sulfanyl-2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid

4-[2-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-2-oxoethyl]sulfanyl-2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid (PubChem CID 155920625) has the molecular formula C52H47Cl3N4O11S3 and a molecular weight of 1106.52 g/mol. Its IUPAC name is 4-[2-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-2-oxoethyl]sulfanyl-2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid.

Molecular Properties

Compound Name4-[2-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-2-oxoethyl]sulfanyl-2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid
PubChem CID155920625
Molecular FormulaC52H47Cl3N4O11S3
Molecular Weight1106.52 g/mol
Exact Mass1104.15
IUPAC Name4-[2-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-2-oxoethyl]sulfanyl-2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid
SMILESCC1CC(C)(C)Nc2c1cc1c(c2S(=O)(=O)O)Oc2c(S(=O)(=O)O)c3c(cc2=C1c1c(Cl)c(SCC(=O)NCCC(=O)N2Cc4ccccc4C#Cc4ccccc42)c(Cl)c(Cl)c1C(=O)O)C(C)CC(C)(C)N=3
InChIInChI=1S/C52H47Cl3N4O11S3/c1-25-21-51(3,4)57-43-30(25)19-32-37(33-20-31-26(2)22-52(5,6)58-44(31)49(73(67,68)69)46(33)70-45(32)48(43)72(64,65)66)38-39(50(62)63)40(53)42(55)47(41(38)54)71-24-35(60)56-18-17-36(61)59-23-29-13-8-7-11-27(29)15-16-28-12-9-10-14-34(28)59/h7-14,19-20,25-26,57H,17-18,21-24H2,1-6H3,(H,56,60)(H,62,63)(H,64,65,66)(H,67,68,69)
InChIKeyJVEBSIZOSZJGCF-UHFFFAOYSA-N
XLogP9.34
TPSA229.07 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001106.52
LogP ≤ 59.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-[2-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-2-oxoethyl]sulfanyl-2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid with MolForge

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Related Compounds

4-[2-[[6-[[(3S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoyl-methylamino]propanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-3-carbonyl]-[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),5,12,15,21-pentaen-13-yl)benzoic acid
CID 44428107
2,3,5-Trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)-4-[2-[[6-[6-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethylamino]hexylamino]-6-oxohexyl]amino]-2-oxoethyl]sulfanylbenzoic acid
CID 177381769
Alexa Fluor 546
CID 25164103
Alexa Fluor 610-X
CID 44140566
4-[2-[6-[[(2S)-6-amino-1-hydroxy-1-iminohexan-2-yl]-[(3S)-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-1,5-dihydroxy-2-[[(2S)-1-hydroxy-2-[[(2R)-1-hydroxy-3-(4-hydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoyl-methylamino]propylidene]amino]-3-phenylpropylidene]amino]-5-iminopentylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]pentanoyl]pyrrolidine-3-carbonyl]amino]-6-oxohexyl]imino-2-hydroxyethyl]sulfanyl-2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),5,12,15,21-pentaen-13-yl)benzoic acid
CID 168324799
[Lys8(Alexa 488)]PVA
CID 168324800
Estrogen-Alexa 546
CID 644247
2,3,5-trichloro-4-[2-[[6-[[4-[2-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]phenyl]methylamino]-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid
CID 644248
Alexa546-tethered Phos-cycC6
CID 118988599
4-[2-[[6-[[(5S)-6-amino-5-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[3-(4-hydroxyphenyl)propanoylamino]-3-(4-methoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 23624741
Alexa Fluor 610-X(2-)
CID 44176408
4-(Carboxymethylsulfanyl)-2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-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
CID 9832530

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-2-oxoethyl]sulfanyl-2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid?
The IUPAC name of 4-[2-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-2-oxoethyl]sulfanyl-2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid (CID 155920625) is 4-[2-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-2-oxoethyl]sulfanyl-2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid.
What is the SMILES notation for 4-[2-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-2-oxoethyl]sulfanyl-2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid?
The canonical SMILES for 4-[2-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-2-oxoethyl]sulfanyl-2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid is CC1CC(C)(C)Nc2c1cc1c(c2S(=O)(=O)O)Oc2c(S(=O)(=O)O)c3c(cc2=C1c1c(Cl)c(SCC(=O)NCCC(=O)N2Cc4ccccc4C#Cc4ccccc42)c(Cl)c(Cl)c1C(=O)O)C(C)CC(C)(C)N=3.
What is the InChIKey of 4-[2-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-2-oxoethyl]sulfanyl-2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid?
The InChIKey is JVEBSIZOSZJGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H47Cl3N4O11S3/c1-25-21-51(3,4)57-43-30(25)19-32-37(33-20-31-26(2)22-52(5,6)58-44(31)49(73(67,68)69)46(33)70-45(32)48(43)72(64,65)66)38-39(50(62)63)40(53)42(55)47(41(38)54)71-24-35(60)56-18-17-36(61)59-23-29-13-8-7-11-27(29)15-16-28-12-9-10-14-34(28)59/h7-14,19-20,25-26,57H,17-18,21-24H2,1-6H3,(H,56,60)(H,62,63)(H,64,65,66)(H,67,68,69).
What are the key properties of 4-[2-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-2-oxoethyl]sulfanyl-2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid?
4-[2-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-2-oxoethyl]sulfanyl-2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid has a molecular weight of 1106.52 g/mol, XLogP of 9.34, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-2-oxoethyl]sulfanyl-2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid is sourced from PubChem (CID 155920625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).