3-[5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-(4-carboxypiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(ethylcarbamoyl)-4-pyridinyl]-2-[(1E)-buta-1,3-dienyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate

C55H72N12O8S — CID 140578735

About 3-[5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-(4-carboxypiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(ethylcarbamoyl)-4-pyridinyl]-2-[(1E)-buta-1,3-dienyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate

3-[5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-(4-carboxypiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(ethylcarbamoyl)-4-pyridinyl]-2-[(1E)-buta-1,3-dienyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate (PubChem CID 140578735) has the molecular formula C55H72N12O8S and a molecular weight of 1061.32 g/mol. Its IUPAC name is 3-[5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-(4-carboxypiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(ethylcarbamoyl)-4-pyridinyl]-2-[(1E)-buta-1,3-dienyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-(4-carboxypiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(ethylcarbamoyl)-4-pyridinyl]-2-[(1E)-buta-1,3-dienyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate
• PubChem CID: 140578735
• Molecular Formula: C55H72N12O8S
• Molecular Weight: 1061.32 g/mol
• Exact Mass: 1060.53
• IUPAC Name: 3-[5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-(4-carboxypiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(ethylcarbamoyl)-4-pyridinyl]-2-[(1E)-buta-1,3-dienyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate
• SMILES: C=C/C=C/C1=[N+](CCCS(=O)(=O)[O-])c2c(cc(-c3cc(C(=O)NCC)nc(C(=O)NCCCCCC(=O)NC4CCN(c5nc(N6CCC(N)CC6)nc(N6CCC(C(=O)O)CC6)n5)CC4)c3)c3ccccc23)C1(C)C
• InChI: InChI=1S/C55H72N12O8S/c1-5-7-16-46-55(3,4)43-35-42(40-14-10-11-15-41(40)48(43)67(46)25-13-32-76(73,74)75)37-33-44(49(69)57-6-2)60-45(34-37)50(70)58-24-12-8-9-17-47(68)59-39-22-30-66(31-23-39)54-62-52(64-26-18-36(19-27-64)51(71)72)61-53(63-54)65-28-20-38(56)21-29-65/h5,7,10-11,14-16,33-36,38-39H,1,6,8-9,12-13,17-32,56H2,2-4H3,(H4-,57,58,59,68,69,70,71,72,73,74,75)/b16-7+
• InChIKey: UUSPMKRHGMMZHB-FRKPEAEDSA-N
• XLogP: 5.19
• TPSA: 272.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1061.32
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-(4-carboxypiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(ethylcarbamoyl)-4-pyridinyl]-2-[(1E)-buta-1,3-dienyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate?

The IUPAC name of 3-[5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-(4-carboxypiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(ethylcarbamoyl)-4-pyridinyl]-2-[(1E)-buta-1,3-dienyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate (CID 140578735) is 3-[5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-(4-carboxypiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(ethylcarbamoyl)-4-pyridinyl]-2-[(1E)-buta-1,3-dienyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-(4-carboxypiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(ethylcarbamoyl)-4-pyridinyl]-2-[(1E)-buta-1,3-dienyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate?

The canonical SMILES for 3-[5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-(4-carboxypiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(ethylcarbamoyl)-4-pyridinyl]-2-[(1E)-buta-1,3-dienyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate is C=C/C=C/C1=[N+](CCCS(=O)(=O)[O-])c2c(cc(-c3cc(C(=O)NCC)nc(C(=O)NCCCCCC(=O)NC4CCN(c5nc(N6CCC(N)CC6)nc(N6CCC(C(=O)O)CC6)n5)CC4)c3)c3ccccc23)C1(C)C.

What is the InChIKey of 3-[5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-(4-carboxypiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(ethylcarbamoyl)-4-pyridinyl]-2-[(1E)-buta-1,3-dienyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate?

The InChIKey is UUSPMKRHGMMZHB-FRKPEAEDSA-N. The full InChI is InChI=1S/C55H72N12O8S/c1-5-7-16-46-55(3,4)43-35-42(40-14-10-11-15-41(40)48(43)67(46)25-13-32-76(73,74)75)37-33-44(49(69)57-6-2)60-45(34-37)50(70)58-24-12-8-9-17-47(68)59-39-22-30-66(31-23-39)54-62-52(64-26-18-36(19-27-64)51(71)72)61-53(63-54)65-28-20-38(56)21-29-65/h5,7,10-11,14-16,33-36,38-39H,1,6,8-9,12-13,17-32,56H2,2-4H3,(H4-,57,58,59,68,69,70,71,72,73,74,75)/b16-7+.

What are the key properties of 3-[5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-(4-carboxypiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(ethylcarbamoyl)-4-pyridinyl]-2-[(1E)-buta-1,3-dienyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate?

3-[5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-(4-carboxypiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(ethylcarbamoyl)-4-pyridinyl]-2-[(1E)-buta-1,3-dienyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate has a molecular weight of 1061.32 g/mol, XLogP of 5.19, 21 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-(4-carboxypiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(ethylcarbamoyl)-4-pyridinyl]-2-[(1E)-buta-1,3-dienyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 140578735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).