4-[2-[[6-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-2,3,5-trichloro-6-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[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

C63H66Cl3N10O14S3+ — CID 134535139

IUPAC4-[2-[[6-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-2,3,5-trichloro-6-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[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
SMILESCN1c2cc3c(cc2C(CS(=O)(=O)O)=CC1(C)C)C(c1c(Cl)c(SCC(=O)NCCCCCC(=O)N2CCN(c4ccnc(-n5ccnc5)n4)C(CC(=O)NCc4ccc5c(c4)OCO5)C2)c(Cl)c(Cl)c1C(=O)O)=c1cc2c(cc1O3)=[N+](C)C(C)(C)C=C2CS(=O)(=O)O
InChIInChI=1S/C63H65Cl3N10O14S3/c1-62(2)26-36(31-92(82,83)84)39-22-41-46(24-43(39)72(62)5)90-47-25-44-40(37(32-93(85,86)87)27-63(3,4)73(44)6)23-42(47)53(41)54-55(60(80)81)56(64)58(66)59(57(54)65)91-30-51(78)68-14-9-7-8-10-52(79)74-18-19-76(49-13-15-69-61(71-49)75-17-16-67-33-75)38(29-74)21-50(77)70-28-35-11-12-45-48(20-35)89-34-88-45/h11-13,15-17,20,22-27,33,38H,7-10,14,18-19,21,28-32,34H2,1-6H3,(H4-,68,70,77,78,80,81,82,83,84,85,86,87)/p+1
InChIKeyQUCCUTJIOITXPV-UHFFFAOYSA-O
MW1389.84 g/mol
LogP7.28
Rot. Bonds21

About 4-[2-[[6-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-2,3,5-trichloro-6-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[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

4-[2-[[6-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-2,3,5-trichloro-6-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[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 134535139) has the molecular formula C63H66Cl3N10O14S3+ and a molecular weight of 1389.84 g/mol. Its IUPAC name is 4-[2-[[6-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-2,3,5-trichloro-6-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[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 Name4-[2-[[6-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-2,3,5-trichloro-6-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[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 CID134535139
Molecular FormulaC63H66Cl3N10O14S3+
Molecular Weight1389.84 g/mol
Exact Mass1387.30
IUPAC Name4-[2-[[6-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-2,3,5-trichloro-6-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[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
SMILESCN1c2cc3c(cc2C(CS(=O)(=O)O)=CC1(C)C)C(c1c(Cl)c(SCC(=O)NCCCCCC(=O)N2CCN(c4ccnc(-n5ccnc5)n4)C(CC(=O)NCc4ccc5c(c4)OCO5)C2)c(Cl)c(Cl)c1C(=O)O)=c1cc2c(cc1O3)=[N+](C)C(C)(C)C=C2CS(=O)(=O)O
InChIInChI=1S/C63H65Cl3N10O14S3/c1-62(2)26-36(31-92(82,83)84)39-22-41-46(24-43(39)72(62)5)90-47-25-44-40(37(32-93(85,86)87)27-63(3,4)73(44)6)23-42(47)53(41)54-55(60(80)81)56(64)58(66)59(57(54)65)91-30-51(78)68-14-9-7-8-10-52(79)74-18-19-76(49-13-15-69-61(71-49)75-17-16-67-33-75)38(29-74)21-50(77)70-28-35-11-12-45-48(20-35)89-34-88-45/h11-13,15-17,20,22-27,33,38H,7-10,14,18-19,21,28-32,34H2,1-6H3,(H4-,68,70,77,78,80,81,82,83,84,85,86,87)/p+1
InChIKeyQUCCUTJIOITXPV-UHFFFAOYSA-O
XLogP7.28
TPSA305.33 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001389.84
LogP ≤ 57.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[2-[[6-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-2,3,5-trichloro-6-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[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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Related Compounds

butan-2-yl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate
CID 22488269
3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(3,4-dichlorophenyl)-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 22488434
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]acetamide
CID 22487673
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-methylsulfonylpiperazin-2-yl]acetamide
CID 22488911
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]acetamide
CID 22488239
2-methoxyethyl 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate
CID 22560571
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-butyl-1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide
CID 22488517
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(1,3-benzodioxol-5-ylmethyl)-1-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide
CID 174356255
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-(3-methylbutanoyl)piperazin-2-yl]acetamide
CID 69348440
2-[4-[(10-aminoanthracen-9-yl)methyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide;N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-[(10-nitroanthracen-9-yl)methyl]piperazin-2-yl]acetamide
CID 159369955
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]acetamide
CID 22488957
methyl 3-[2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
CID 22488199

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[6-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-2,3,5-trichloro-6-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[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 4-[2-[[6-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-2,3,5-trichloro-6-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[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 134535139) is 4-[2-[[6-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-2,3,5-trichloro-6-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[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 4-[2-[[6-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-2,3,5-trichloro-6-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[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 4-[2-[[6-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-2,3,5-trichloro-6-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[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 CN1c2cc3c(cc2C(CS(=O)(=O)O)=CC1(C)C)C(c1c(Cl)c(SCC(=O)NCCCCCC(=O)N2CCN(c4ccnc(-n5ccnc5)n4)C(CC(=O)NCc4ccc5c(c4)OCO5)C2)c(Cl)c(Cl)c1C(=O)O)=c1cc2c(cc1O3)=[N+](C)C(C)(C)C=C2CS(=O)(=O)O.
What is the InChIKey of 4-[2-[[6-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-2,3,5-trichloro-6-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[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 QUCCUTJIOITXPV-UHFFFAOYSA-O. The full InChI is InChI=1S/C63H65Cl3N10O14S3/c1-62(2)26-36(31-92(82,83)84)39-22-41-46(24-43(39)72(62)5)90-47-25-44-40(37(32-93(85,86)87)27-63(3,4)73(44)6)23-42(47)53(41)54-55(60(80)81)56(64)58(66)59(57(54)65)91-30-51(78)68-14-9-7-8-10-52(79)74-18-19-76(49-13-15-69-61(71-49)75-17-16-67-33-75)38(29-74)21-50(77)70-28-35-11-12-45-48(20-35)89-34-88-45/h11-13,15-17,20,22-27,33,38H,7-10,14,18-19,21,28-32,34H2,1-6H3,(H4-,68,70,77,78,80,81,82,83,84,85,86,87)/p+1.
What are the key properties of 4-[2-[[6-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-2,3,5-trichloro-6-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[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?
4-[2-[[6-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-2,3,5-trichloro-6-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[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 1389.84 g/mol, XLogP of 7.28, 21 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[6-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-2,3,5-trichloro-6-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[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 134535139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).