1-[4-(4-aminopiperidin-1-yl)-6-[4-[6-[[6-[[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]-4-[(2E)-2-[(E)-but-2-enylidene]-3,3-dimethyl-8-sulfo-1-(3-sulfopropyl)benzo[g]indol-5-yl]pyridine-2-carbonyl]amino]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid

C78H110N20O14S2 — CID 88563159

IUPAC1-[4-(4-aminopiperidin-1-yl)-6-[4-[6-[[6-[[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]-4-[(2E)-2-[(E)-but-2-enylidene]-3,3-dimethyl-8-sulfo-1-(3-sulfopropyl)benzo[g]indol-5-yl]pyridine-2-carbonyl]amino]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid
SMILESC/C=C/C=C1/N(CCCS(=O)(=O)O)c2c(cc(-c3cc(C(=O)NCCCCCC(=O)NC4CCN(c5nc(N6CCC(N)CC6)nc(N6CCC(C(=O)O)CC6)n5)CC4)nc(C(=O)NCCCCCC(=O)NC4CCN(c5nc(N6CCC(N)CC6)nc(N6CCC(C(=O)O)CC6)n5)CC4)c3)c3ccc(S(=O)(=O)O)cc23)C1(C)C
InChIInChI=1S/C78H110N20O14S2/c1-4-5-13-64-78(2,3)61-49-59(58-17-16-57(114(110,111)112)48-60(58)67(61)98(64)32-12-45-113(107,108)109)52-46-62(68(101)81-30-10-6-8-14-65(99)83-55-26-41-96(42-27-55)76-88-72(92-33-18-50(19-34-92)70(103)104)86-74(90-76)94-37-22-53(79)23-38-94)85-63(47-52)69(102)82-31-11-7-9-15-66(100)84-56-28-43-97(44-29-56)77-89-73(93-35-20-51(21-36-93)71(105)106)87-75(91-77)95-39-24-54(80)25-40-95/h4-5,13,16-17,46-51,53-56H,6-12,14-15,18-45,79-80H2,1-3H3,(H,81,101)(H,82,102)(H,83,99)(H,84,100)(H,103,104)(H,105,106)(H,107,108,109)(H,110,111,112)/b5-4+,64-13+
InChIKeyAVMGNTVZTMTVAJ-CHBDWNOQSA-N
MW1616.00 g/mol
LogP5.96
Rot. Bonds31

About 1-[4-(4-aminopiperidin-1-yl)-6-[4-[6-[[6-[[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]-4-[(2E)-2-[(E)-but-2-enylidene]-3,3-dimethyl-8-sulfo-1-(3-sulfopropyl)benzo[g]indol-5-yl]pyridine-2-carbonyl]amino]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid

1-[4-(4-aminopiperidin-1-yl)-6-[4-[6-[[6-[[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]-4-[(2E)-2-[(E)-but-2-enylidene]-3,3-dimethyl-8-sulfo-1-(3-sulfopropyl)benzo[g]indol-5-yl]pyridine-2-carbonyl]amino]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 88563159) has the molecular formula C78H110N20O14S2 and a molecular weight of 1616.00 g/mol. Its IUPAC name is 1-[4-(4-aminopiperidin-1-yl)-6-[4-[6-[[6-[[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]-4-[(2E)-2-[(E)-but-2-enylidene]-3,3-dimethyl-8-sulfo-1-(3-sulfopropyl)benzo[g]indol-5-yl]pyridine-2-carbonyl]amino]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-(4-aminopiperidin-1-yl)-6-[4-[6-[[6-[[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]-4-[(2E)-2-[(E)-but-2-enylidene]-3,3-dimethyl-8-sulfo-1-(3-sulfopropyl)benzo[g]indol-5-yl]pyridine-2-carbonyl]amino]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid
PubChem CID88563159
Molecular FormulaC78H110N20O14S2
Molecular Weight1616.00 g/mol
Exact Mass1614.80
IUPAC Name1-[4-(4-aminopiperidin-1-yl)-6-[4-[6-[[6-[[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]-4-[(2E)-2-[(E)-but-2-enylidene]-3,3-dimethyl-8-sulfo-1-(3-sulfopropyl)benzo[g]indol-5-yl]pyridine-2-carbonyl]amino]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid
SMILESC/C=C/C=C1/N(CCCS(=O)(=O)O)c2c(cc(-c3cc(C(=O)NCCCCCC(=O)NC4CCN(c5nc(N6CCC(N)CC6)nc(N6CCC(C(=O)O)CC6)n5)CC4)nc(C(=O)NCCCCCC(=O)NC4CCN(c5nc(N6CCC(N)CC6)nc(N6CCC(C(=O)O)CC6)n5)CC4)c3)c3ccc(S(=O)(=O)O)cc23)C1(C)C
InChIInChI=1S/C78H110N20O14S2/c1-4-5-13-64-78(2,3)61-49-59(58-17-16-57(114(110,111)112)48-60(58)67(61)98(64)32-12-45-113(107,108)109)52-46-62(68(101)81-30-10-6-8-14-65(99)83-55-26-41-96(42-27-55)76-88-72(92-33-18-50(19-34-92)70(103)104)86-74(90-76)94-37-22-53(79)23-38-94)85-63(47-52)69(102)82-31-11-7-9-15-66(100)84-56-28-43-97(44-29-56)77-89-73(93-35-20-51(21-36-93)71(105)106)87-75(91-77)95-39-24-54(80)25-40-95/h4-5,13,16-17,46-51,53-56H,6-12,14-15,18-45,79-80H2,1-3H3,(H,81,101)(H,82,102)(H,83,99)(H,84,100)(H,103,104)(H,105,106)(H,107,108,109)(H,110,111,112)/b5-4+,64-13+
InChIKeyAVMGNTVZTMTVAJ-CHBDWNOQSA-N
XLogP5.96
TPSA464.69 Ų
H-Bond Donors10
H-Bond Acceptors26
Rotatable Bonds31
Heavy Atoms114
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001616.00
LogP ≤ 55.96
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze 1-[4-(4-aminopiperidin-1-yl)-6-[4-[6-[[6-[[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]-4-[(2E)-2-[(E)-but-2-enylidene]-3,3-dimethyl-8-sulfo-1-(3-sulfopropyl)benzo[g]indol-5-yl]pyridine-2-carbonyl]amino]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-aminopiperidin-1-yl)-6-[4-[6-[[6-[[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]-4-[(2E)-2-[(E)-but-2-enylidene]-3,3-dimethyl-8-sulfo-1-(3-sulfopropyl)benzo[g]indol-5-yl]pyridine-2-carbonyl]amino]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-(4-aminopiperidin-1-yl)-6-[4-[6-[[6-[[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]-4-[(2E)-2-[(E)-but-2-enylidene]-3,3-dimethyl-8-sulfo-1-(3-sulfopropyl)benzo[g]indol-5-yl]pyridine-2-carbonyl]amino]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid (CID 88563159) is 1-[4-(4-aminopiperidin-1-yl)-6-[4-[6-[[6-[[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]-4-[(2E)-2-[(E)-but-2-enylidene]-3,3-dimethyl-8-sulfo-1-(3-sulfopropyl)benzo[g]indol-5-yl]pyridine-2-carbonyl]amino]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-(4-aminopiperidin-1-yl)-6-[4-[6-[[6-[[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]-4-[(2E)-2-[(E)-but-2-enylidene]-3,3-dimethyl-8-sulfo-1-(3-sulfopropyl)benzo[g]indol-5-yl]pyridine-2-carbonyl]amino]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-(4-aminopiperidin-1-yl)-6-[4-[6-[[6-[[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]-4-[(2E)-2-[(E)-but-2-enylidene]-3,3-dimethyl-8-sulfo-1-(3-sulfopropyl)benzo[g]indol-5-yl]pyridine-2-carbonyl]amino]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid is C/C=C/C=C1/N(CCCS(=O)(=O)O)c2c(cc(-c3cc(C(=O)NCCCCCC(=O)NC4CCN(c5nc(N6CCC(N)CC6)nc(N6CCC(C(=O)O)CC6)n5)CC4)nc(C(=O)NCCCCCC(=O)NC4CCN(c5nc(N6CCC(N)CC6)nc(N6CCC(C(=O)O)CC6)n5)CC4)c3)c3ccc(S(=O)(=O)O)cc23)C1(C)C.
What is the InChIKey of 1-[4-(4-aminopiperidin-1-yl)-6-[4-[6-[[6-[[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]-4-[(2E)-2-[(E)-but-2-enylidene]-3,3-dimethyl-8-sulfo-1-(3-sulfopropyl)benzo[g]indol-5-yl]pyridine-2-carbonyl]amino]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is AVMGNTVZTMTVAJ-CHBDWNOQSA-N. The full InChI is InChI=1S/C78H110N20O14S2/c1-4-5-13-64-78(2,3)61-49-59(58-17-16-57(114(110,111)112)48-60(58)67(61)98(64)32-12-45-113(107,108)109)52-46-62(68(101)81-30-10-6-8-14-65(99)83-55-26-41-96(42-27-55)76-88-72(92-33-18-50(19-34-92)70(103)104)86-74(90-76)94-37-22-53(79)23-38-94)85-63(47-52)69(102)82-31-11-7-9-15-66(100)84-56-28-43-97(44-29-56)77-89-73(93-35-20-51(21-36-93)71(105)106)87-75(91-77)95-39-24-54(80)25-40-95/h4-5,13,16-17,46-51,53-56H,6-12,14-15,18-45,79-80H2,1-3H3,(H,81,101)(H,82,102)(H,83,99)(H,84,100)(H,103,104)(H,105,106)(H,107,108,109)(H,110,111,112)/b5-4+,64-13+.
What are the key properties of 1-[4-(4-aminopiperidin-1-yl)-6-[4-[6-[[6-[[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]-4-[(2E)-2-[(E)-but-2-enylidene]-3,3-dimethyl-8-sulfo-1-(3-sulfopropyl)benzo[g]indol-5-yl]pyridine-2-carbonyl]amino]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid?
1-[4-(4-aminopiperidin-1-yl)-6-[4-[6-[[6-[[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]-4-[(2E)-2-[(E)-but-2-enylidene]-3,3-dimethyl-8-sulfo-1-(3-sulfopropyl)benzo[g]indol-5-yl]pyridine-2-carbonyl]amino]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 1616.00 g/mol, XLogP of 5.96, 31 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-aminopiperidin-1-yl)-6-[4-[6-[[6-[[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]-4-[(2E)-2-[(E)-but-2-enylidene]-3,3-dimethyl-8-sulfo-1-(3-sulfopropyl)benzo[g]indol-5-yl]pyridine-2-carbonyl]amino]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 88563159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).