2-[18-[1-[8-[[2-[4-[[4-[(1S)-2-carboxy-1-cyclopropylethyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-4-methoxybenzoyl]-(6-methyl-2-pyridinyl)amino]-7,7-dimethyloctyl]triazol-4-yl]octadecanoylamino]ethyl-dimethyl-(3-sulfopropyl)azanium

C68H108N9O9S+ — CID 176817066

IUPAC2-[18-[1-[8-[[2-[4-[[4-[(1S)-2-carboxy-1-cyclopropylethyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-4-methoxybenzoyl]-(6-methyl-2-pyridinyl)amino]-7,7-dimethyloctyl]triazol-4-yl]octadecanoylamino]ethyl-dimethyl-(3-sulfopropyl)azanium
SMILESCOc1ccc(C(=O)N(CC(C)(C)CCCCCCn2cc(CCCCCCCCCCCCCCCCCC(=O)NCC[N+](C)(C)CCCS(=O)(=O)O)nn2)c2cccc(C)n2)c(N2CCC(COc3cc([C@@H](CC(=O)O)C4CC4)ccn3)CC2)c1
InChIInChI=1S/C68H107N9O9S/c1-54-28-26-30-63(71-54)76(67(81)60-35-34-59(85-6)49-62(60)74-43-37-55(38-44-74)52-86-65-48-57(36-40-70-65)61(50-66(79)80)56-32-33-56)53-68(2,3)39-24-20-21-25-42-75-51-58(72-73-75)29-22-18-16-14-12-10-8-7-9-11-13-15-17-19-23-31-64(78)69-41-46-77(4,5)45-27-47-87(82,83)84/h26,28,30,34-36,40,48-49,51,55-56,61H,7-25,27,29,31-33,37-39,41-47,50,52-53H2,1-6H3,(H2-,69,78,79,80,82,83,84)/p+1/t61-/m0/s1
InChIKeyQIFLAWKPIGRFNU-WMNDHARXSA-O
MW1227.73 g/mol
LogP13.23
Rot. Bonds45

About 2-[18-[1-[8-[[2-[4-[[4-[(1S)-2-carboxy-1-cyclopropylethyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-4-methoxybenzoyl]-(6-methyl-2-pyridinyl)amino]-7,7-dimethyloctyl]triazol-4-yl]octadecanoylamino]ethyl-dimethyl-(3-sulfopropyl)azanium

2-[18-[1-[8-[[2-[4-[[4-[(1S)-2-carboxy-1-cyclopropylethyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-4-methoxybenzoyl]-(6-methyl-2-pyridinyl)amino]-7,7-dimethyloctyl]triazol-4-yl]octadecanoylamino]ethyl-dimethyl-(3-sulfopropyl)azanium (PubChem CID 176817066) has the molecular formula C68H108N9O9S+ and a molecular weight of 1227.73 g/mol. Its IUPAC name is 2-[18-[1-[8-[[2-[4-[[4-[(1S)-2-carboxy-1-cyclopropylethyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-4-methoxybenzoyl]-(6-methyl-2-pyridinyl)amino]-7,7-dimethyloctyl]triazol-4-yl]octadecanoylamino]ethyl-dimethyl-(3-sulfopropyl)azanium.

Molecular Properties

Compound Name2-[18-[1-[8-[[2-[4-[[4-[(1S)-2-carboxy-1-cyclopropylethyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-4-methoxybenzoyl]-(6-methyl-2-pyridinyl)amino]-7,7-dimethyloctyl]triazol-4-yl]octadecanoylamino]ethyl-dimethyl-(3-sulfopropyl)azanium
PubChem CID176817066
Molecular FormulaC68H108N9O9S+
Molecular Weight1227.73 g/mol
Exact Mass1226.80
IUPAC Name2-[18-[1-[8-[[2-[4-[[4-[(1S)-2-carboxy-1-cyclopropylethyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-4-methoxybenzoyl]-(6-methyl-2-pyridinyl)amino]-7,7-dimethyloctyl]triazol-4-yl]octadecanoylamino]ethyl-dimethyl-(3-sulfopropyl)azanium
SMILESCOc1ccc(C(=O)N(CC(C)(C)CCCCCCn2cc(CCCCCCCCCCCCCCCCCC(=O)NCC[N+](C)(C)CCCS(=O)(=O)O)nn2)c2cccc(C)n2)c(N2CCC(COc3cc([C@@H](CC(=O)O)C4CC4)ccn3)CC2)c1
InChIInChI=1S/C68H107N9O9S/c1-54-28-26-30-63(71-54)76(67(81)60-35-34-59(85-6)49-62(60)74-43-37-55(38-44-74)52-86-65-48-57(36-40-70-65)61(50-66(79)80)56-32-33-56)53-68(2,3)39-24-20-21-25-42-75-51-58(72-73-75)29-22-18-16-14-12-10-8-7-9-11-13-15-17-19-23-31-64(78)69-41-46-77(4,5)45-27-47-87(82,83)84/h26,28,30,34-36,40,48-49,51,55-56,61H,7-25,27,29,31-33,37-39,41-47,50,52-53H2,1-6H3,(H2-,69,78,79,80,82,83,84)/p+1/t61-/m0/s1
InChIKeyQIFLAWKPIGRFNU-WMNDHARXSA-O
XLogP13.23
TPSA219.27 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds45
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001227.73
LogP ≤ 513.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[18-[1-[8-[[2-[4-[[4-[(1S)-2-carboxy-1-cyclopropylethyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-4-methoxybenzoyl]-(6-methyl-2-pyridinyl)amino]-7,7-dimethyloctyl]triazol-4-yl]octadecanoylamino]ethyl-dimethyl-(3-sulfopropyl)azanium with MolForge

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Related Compounds

bis[3-(2-aminoethylamino)-3-oxopropyl]-[2-[7-[1-[8-[[2-[4-[[4-[(1S)-2-carboxy-1-cyclopropylethyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-4-methoxybenzoyl]-(6-methyl-2-pyridinyl)amino]-7,7-dimethyloctyl]triazol-4-yl]heptanoylamino]ethyl]-methylazanium
CID 176817032
3-[14-[1-[4-[[2-[4-[[4-[(1S)-2-carboxy-1-cyclopropylethyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-4-methoxybenzoyl]-(6-methyl-2-pyridinyl)amino]-3,3-dimethylbutyl]triazol-4-yl]tetradecanoylamino]propyl-bis(carboxymethyl)-methylazanium
CID 176816969
3-[17-[1-[4-[[2-[4-[[4-[(1S)-2-carboxy-1-cyclopropylethyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-4-methoxybenzoyl]-(6-methyl-2-pyridinyl)amino]-3,3-dimethylbutyl]triazol-4-yl]heptadecanoylamino]propyl-bis(carboxymethyl)-methylazanium
CID 176816927
(3S)-3-[2-[[1-[2-[[4-[4-[14-[3-[bis(carboxymethyl)amino]propylamino]-14-oxotetradecyl]triazol-1-yl]-2,2-dimethylbutyl]-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid
CID 176817063
(3S)-3-[2-[[1-[2-[[4-[4-[10-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-10-oxodecyl]triazol-1-yl]-2,2-dimethylbutyl]-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid
CID 176816991
(3S)-3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
CID 90479828
3-cyclopropyl-3-[2-[[1-[5-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-2-methoxy-4-pyridinyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
CID 121294791
(3S)-3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(4,6-dimethylpyrimidin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
CID 121294265
3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(4,6-dimethylpyrimidin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
CID 121294417
3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-[4-(2,2-dimethylpropylcarbamoyl)-6-methyl-2-pyridinyl]carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
CID 121294480
3-cyclopropyl-3-[2-[[1-[2-[(2-fluoro-2-methylpropyl)-(4-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
CID 121294362
3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[[2-methyl-2-(2,2,2-trifluoroethoxy)propyl]-pyridin-2-ylcarbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
CID 121294617

Frequently Asked Questions

What is the IUPAC name of 2-[18-[1-[8-[[2-[4-[[4-[(1S)-2-carboxy-1-cyclopropylethyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-4-methoxybenzoyl]-(6-methyl-2-pyridinyl)amino]-7,7-dimethyloctyl]triazol-4-yl]octadecanoylamino]ethyl-dimethyl-(3-sulfopropyl)azanium?
The IUPAC name of 2-[18-[1-[8-[[2-[4-[[4-[(1S)-2-carboxy-1-cyclopropylethyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-4-methoxybenzoyl]-(6-methyl-2-pyridinyl)amino]-7,7-dimethyloctyl]triazol-4-yl]octadecanoylamino]ethyl-dimethyl-(3-sulfopropyl)azanium (CID 176817066) is 2-[18-[1-[8-[[2-[4-[[4-[(1S)-2-carboxy-1-cyclopropylethyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-4-methoxybenzoyl]-(6-methyl-2-pyridinyl)amino]-7,7-dimethyloctyl]triazol-4-yl]octadecanoylamino]ethyl-dimethyl-(3-sulfopropyl)azanium.
What is the SMILES notation for 2-[18-[1-[8-[[2-[4-[[4-[(1S)-2-carboxy-1-cyclopropylethyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-4-methoxybenzoyl]-(6-methyl-2-pyridinyl)amino]-7,7-dimethyloctyl]triazol-4-yl]octadecanoylamino]ethyl-dimethyl-(3-sulfopropyl)azanium?
The canonical SMILES for 2-[18-[1-[8-[[2-[4-[[4-[(1S)-2-carboxy-1-cyclopropylethyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-4-methoxybenzoyl]-(6-methyl-2-pyridinyl)amino]-7,7-dimethyloctyl]triazol-4-yl]octadecanoylamino]ethyl-dimethyl-(3-sulfopropyl)azanium is COc1ccc(C(=O)N(CC(C)(C)CCCCCCn2cc(CCCCCCCCCCCCCCCCCC(=O)NCC[N+](C)(C)CCCS(=O)(=O)O)nn2)c2cccc(C)n2)c(N2CCC(COc3cc([C@@H](CC(=O)O)C4CC4)ccn3)CC2)c1.
What is the InChIKey of 2-[18-[1-[8-[[2-[4-[[4-[(1S)-2-carboxy-1-cyclopropylethyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-4-methoxybenzoyl]-(6-methyl-2-pyridinyl)amino]-7,7-dimethyloctyl]triazol-4-yl]octadecanoylamino]ethyl-dimethyl-(3-sulfopropyl)azanium?
The InChIKey is QIFLAWKPIGRFNU-WMNDHARXSA-O. The full InChI is InChI=1S/C68H107N9O9S/c1-54-28-26-30-63(71-54)76(67(81)60-35-34-59(85-6)49-62(60)74-43-37-55(38-44-74)52-86-65-48-57(36-40-70-65)61(50-66(79)80)56-32-33-56)53-68(2,3)39-24-20-21-25-42-75-51-58(72-73-75)29-22-18-16-14-12-10-8-7-9-11-13-15-17-19-23-31-64(78)69-41-46-77(4,5)45-27-47-87(82,83)84/h26,28,30,34-36,40,48-49,51,55-56,61H,7-25,27,29,31-33,37-39,41-47,50,52-53H2,1-6H3,(H2-,69,78,79,80,82,83,84)/p+1/t61-/m0/s1.
What are the key properties of 2-[18-[1-[8-[[2-[4-[[4-[(1S)-2-carboxy-1-cyclopropylethyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-4-methoxybenzoyl]-(6-methyl-2-pyridinyl)amino]-7,7-dimethyloctyl]triazol-4-yl]octadecanoylamino]ethyl-dimethyl-(3-sulfopropyl)azanium?
2-[18-[1-[8-[[2-[4-[[4-[(1S)-2-carboxy-1-cyclopropylethyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-4-methoxybenzoyl]-(6-methyl-2-pyridinyl)amino]-7,7-dimethyloctyl]triazol-4-yl]octadecanoylamino]ethyl-dimethyl-(3-sulfopropyl)azanium has a molecular weight of 1227.73 g/mol, XLogP of 13.23, 45 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[18-[1-[8-[[2-[4-[[4-[(1S)-2-carboxy-1-cyclopropylethyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-4-methoxybenzoyl]-(6-methyl-2-pyridinyl)amino]-7,7-dimethyloctyl]triazol-4-yl]octadecanoylamino]ethyl-dimethyl-(3-sulfopropyl)azanium is sourced from PubChem (CID 176817066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).