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

C61H90N9O10+ — CID 176816969

IUPAC3-[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
SMILESCOc1ccc(C(=O)N(CC(C)(C)CCn2cc(CCCCCCCCCCCCCC(=O)NCCC[N+](C)(CC(=O)O)CC(=O)O)nn2)c2cccc(C)n2)c(N2CCC(COc3cc([C@@H](CC(=O)O)C4CC4)ccn3)CC2)c1
InChIInChI=1S/C61H89N9O10/c1-45-19-17-21-54(64-45)69(60(78)51-26-25-50(79-5)38-53(51)67-33-28-46(29-34-67)43-80-56-37-48(27-32-63-56)52(39-57(72)73)47-23-24-47)44-61(2,3)30-35-68-40-49(65-66-68)20-15-13-11-9-7-6-8-10-12-14-16-22-55(71)62-31-18-36-70(4,41-58(74)75)42-59(76)77/h17,19,21,25-27,32,37-38,40,46-47,52H,6-16,18,20,22-24,28-31,33-36,39,41-44H2,1-5H3,(H3-,62,71,72,73,74,75,76,77)/p+1/t52-/m0/s1
InChIKeyXTTMDAUQEACQLI-MPLRIKRWSA-O
MW1109.44 g/mol
LogP9.76
Rot. Bonds38

About 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

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 (PubChem CID 176816969) has the molecular formula C61H90N9O10+ and a molecular weight of 1109.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID176816969
Molecular FormulaC61H90N9O10+
Molecular Weight1109.44 g/mol
Exact Mass1108.68
IUPAC Name3-[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
SMILESCOc1ccc(C(=O)N(CC(C)(C)CCn2cc(CCCCCCCCCCCCCC(=O)NCCC[N+](C)(CC(=O)O)CC(=O)O)nn2)c2cccc(C)n2)c(N2CCC(COc3cc([C@@H](CC(=O)O)C4CC4)ccn3)CC2)c1
InChIInChI=1S/C61H89N9O10/c1-45-19-17-21-54(64-45)69(60(78)51-26-25-50(79-5)38-53(51)67-33-28-46(29-34-67)43-80-56-37-48(27-32-63-56)52(39-57(72)73)47-23-24-47)44-61(2,3)30-35-68-40-49(65-66-68)20-15-13-11-9-7-6-8-10-12-14-16-22-55(71)62-31-18-36-70(4,41-58(74)75)42-59(76)77/h17,19,21,25-27,32,37-38,40,46-47,52H,6-16,18,20,22-24,28-31,33-36,39,41-44H2,1-5H3,(H3-,62,71,72,73,74,75,76,77)/p+1/t52-/m0/s1
InChIKeyXTTMDAUQEACQLI-MPLRIKRWSA-O
XLogP9.76
TPSA239.50 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds38
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001109.44
LogP ≤ 59.76
H-Bond Donors ≤ 54
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'}

Analyze 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 with MolForge

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Related Compounds

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
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
(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
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
(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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C(=O)N(CC(C)(C)CCn2cc(CCCCCCCCCCCCCC(=O)NCCC[N+](C)(CC(=O)O)CC(=O)O)nn2)c2cccc(C)n2)c(N2CCC(COc3cc([C@@H](CC(=O)O)C4CC4)ccn3)CC2)c1.
What is the InChIKey of 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?
The InChIKey is XTTMDAUQEACQLI-MPLRIKRWSA-O. The full InChI is InChI=1S/C61H89N9O10/c1-45-19-17-21-54(64-45)69(60(78)51-26-25-50(79-5)38-53(51)67-33-28-46(29-34-67)43-80-56-37-48(27-32-63-56)52(39-57(72)73)47-23-24-47)44-61(2,3)30-35-68-40-49(65-66-68)20-15-13-11-9-7-6-8-10-12-14-16-22-55(71)62-31-18-36-70(4,41-58(74)75)42-59(76)77/h17,19,21,25-27,32,37-38,40,46-47,52H,6-16,18,20,22-24,28-31,33-36,39,41-44H2,1-5H3,(H3-,62,71,72,73,74,75,76,77)/p+1/t52-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 1109.44 g/mol, XLogP of 9.76, 38 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176816969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).