5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-2-methylidene-1-propylbenzo[g]indole-8-sulfonic acid

C51H70N12O9S2 — CID 88558769

About 5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-2-methylidene-1-propylbenzo[g]indole-8-sulfonic acid

5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-2-methylidene-1-propylbenzo[g]indole-8-sulfonic acid (PubChem CID 88558769) has the molecular formula C51H70N12O9S2 and a molecular weight of 1059.33 g/mol. Its IUPAC name is 5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-2-methylidene-1-propylbenzo[g]indole-8-sulfonic acid.

Molecular Properties

• Compound Name: 5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-2-methylidene-1-propylbenzo[g]indole-8-sulfonic acid
• PubChem CID: 88558769
• Molecular Formula: C51H70N12O9S2
• Molecular Weight: 1059.33 g/mol
• Exact Mass: 1058.48
• IUPAC Name: 5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-2-methylidene-1-propylbenzo[g]indole-8-sulfonic acid
• SMILES: C=C1N(CCC)c2c(cc(-c3cc(C(=O)NCCCCCC(=O)NC4CCN(c5nc(N6CCCCC6)nc(N6CCC(N)CC6)n5)CC4)nc(C(=O)NCCS(=O)(=O)O)c3)c3ccc(S(=O)(=O)O)cc23)C1(C)C
• InChI: InChI=1S/C51H70N12O9S2/c1-5-21-63-33(2)51(3,4)41-32-39(38-14-13-37(74(70,71)72)31-40(38)45(41)63)34-29-42(56-43(30-34)47(66)54-20-28-73(67,68)69)46(65)53-19-9-6-8-12-44(64)55-36-17-26-62(27-18-36)50-58-48(60-22-10-7-11-23-60)57-49(59-50)61-24-15-35(52)16-25-61/h13-14,29-32,35-36H,2,5-12,15-28,52H2,1,3-4H3,(H,53,65)(H,54,66)(H,55,64)(H,67,68,69)(H,70,71,72)
• InChIKey: WPGJNQHCEVMIAE-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 286.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1059.33
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-2-methylidene-1-propylbenzo[g]indole-8-sulfonic acid?

The IUPAC name of 5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-2-methylidene-1-propylbenzo[g]indole-8-sulfonic acid (CID 88558769) is 5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-2-methylidene-1-propylbenzo[g]indole-8-sulfonic acid.

What is the SMILES notation for 5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-2-methylidene-1-propylbenzo[g]indole-8-sulfonic acid?

The canonical SMILES for 5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-2-methylidene-1-propylbenzo[g]indole-8-sulfonic acid is C=C1N(CCC)c2c(cc(-c3cc(C(=O)NCCCCCC(=O)NC4CCN(c5nc(N6CCCCC6)nc(N6CCC(N)CC6)n5)CC4)nc(C(=O)NCCS(=O)(=O)O)c3)c3ccc(S(=O)(=O)O)cc23)C1(C)C.

What is the InChIKey of 5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-2-methylidene-1-propylbenzo[g]indole-8-sulfonic acid?

The InChIKey is WPGJNQHCEVMIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H70N12O9S2/c1-5-21-63-33(2)51(3,4)41-32-39(38-14-13-37(74(70,71)72)31-40(38)45(41)63)34-29-42(56-43(30-34)47(66)54-20-28-73(67,68)69)46(65)53-19-9-6-8-12-44(64)55-36-17-26-62(27-18-36)50-58-48(60-22-10-7-11-23-60)57-49(59-50)61-24-15-35(52)16-25-61/h13-14,29-32,35-36H,2,5-12,15-28,52H2,1,3-4H3,(H,53,65)(H,54,66)(H,55,64)(H,67,68,69)(H,70,71,72).

What are the key properties of 5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-2-methylidene-1-propylbenzo[g]indole-8-sulfonic acid?

5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-2-methylidene-1-propylbenzo[g]indole-8-sulfonic acid has a molecular weight of 1059.33 g/mol, XLogP of 4.97, 19 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-2-methylidene-1-propylbenzo[g]indole-8-sulfonic acid is sourced from PubChem (CID 88558769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).