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

C64H96N9O10+ — CID 176816927

About 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

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 (PubChem CID 176816927) has the molecular formula C64H96N9O10+ and a molecular weight of 1151.52 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 176816927
• Molecular Formula: C64H96N9O10+
• Molecular Weight: 1151.52 g/mol
• Exact Mass: 1150.73
• IUPAC Name: 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
• SMILES: COc1ccc(C(=O)N(CC(C)(C)CCn2cc(CCCCCCCCCCCCCCCCC(=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
• InChI: InChI=1S/C64H95N9O10/c1-48-22-20-24-57(67-48)72(63(81)54-29-28-53(82-5)41-56(54)70-36-31-49(32-37-70)46-83-59-40-51(30-35-66-59)55(42-60(75)76)50-26-27-50)47-64(2,3)33-38-71-43-52(68-69-71)23-18-16-14-12-10-8-6-7-9-11-13-15-17-19-25-58(74)65-34-21-39-73(4,44-61(77)78)45-62(79)80/h20,22,24,28-30,35,40-41,43,49-50,55H,6-19,21,23,25-27,31-34,36-39,42,44-47H2,1-5H3,(H3-,65,74,75,76,77,78,79,80)/p+1/t55-/m0/s1
• InChIKey: KOQRDSNNFOVLSU-GNFJTHHVSA-O
• XLogP: 10.93
• TPSA: 239.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 41
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1151.52
LogP ≤ 5	10.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1ccc(C(=O)N(CC(C)(C)CCn2cc(CCCCCCCCCCCCCCCCC(=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-[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?

The InChIKey is KOQRDSNNFOVLSU-GNFJTHHVSA-O. The full InChI is InChI=1S/C64H95N9O10/c1-48-22-20-24-57(67-48)72(63(81)54-29-28-53(82-5)41-56(54)70-36-31-49(32-37-70)46-83-59-40-51(30-35-66-59)55(42-60(75)76)50-26-27-50)47-64(2,3)33-38-71-43-52(68-69-71)23-18-16-14-12-10-8-6-7-9-11-13-15-17-19-25-58(74)65-34-21-39-73(4,44-61(77)78)45-62(79)80/h20,22,24,28-30,35,40-41,43,49-50,55H,6-19,21,23,25-27,31-34,36-39,42,44-47H2,1-5H3,(H3-,65,74,75,76,77,78,79,80)/p+1/t55-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 1151.52 g/mol, XLogP of 10.93, 41 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 176816927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).