1-[4-(4-aminopiperidin-1-yl)-6-[4-[6-[[4-[2-[(1E)-buta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)benzo[g]indol-1-ium-5-yl]-6-(ethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid

C55H73N12O8S+ — CID 88558768

IUPAC1-[4-(4-aminopiperidin-1-yl)-6-[4-[6-[[4-[2-[(1E)-buta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)benzo[g]indol-1-ium-5-yl]-6-(ethylcarbamoyl)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)NCC)nc(C(=O)NCCCCCC(=O)NC4CCN(c5nc(N6CCC(N)CC6)nc(N6CCC(C(=O)O)CC6)n5)CC4)c3)c3ccccc23)C1(C)C
InChIInChI=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)/p+1/b16-7+
InChIKeyUUSPMKRHGMMZHB-FRKPEAEDSA-O
MW1062.33 g/mol
LogP5.54
Rot. Bonds21

About 1-[4-(4-aminopiperidin-1-yl)-6-[4-[6-[[4-[2-[(1E)-buta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)benzo[g]indol-1-ium-5-yl]-6-(ethylcarbamoyl)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-[[4-[2-[(1E)-buta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)benzo[g]indol-1-ium-5-yl]-6-(ethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 88558768) has the molecular formula C55H73N12O8S+ and a molecular weight of 1062.33 g/mol. Its IUPAC name is 1-[4-(4-aminopiperidin-1-yl)-6-[4-[6-[[4-[2-[(1E)-buta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)benzo[g]indol-1-ium-5-yl]-6-(ethylcarbamoyl)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-[[4-[2-[(1E)-buta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)benzo[g]indol-1-ium-5-yl]-6-(ethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid
PubChem CID88558768
Molecular FormulaC55H73N12O8S+
Molecular Weight1062.33 g/mol
Exact Mass1061.54
IUPAC Name1-[4-(4-aminopiperidin-1-yl)-6-[4-[6-[[4-[2-[(1E)-buta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)benzo[g]indol-1-ium-5-yl]-6-(ethylcarbamoyl)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)NCC)nc(C(=O)NCCCCCC(=O)NC4CCN(c5nc(N6CCC(N)CC6)nc(N6CCC(C(=O)O)CC6)n5)CC4)c3)c3ccccc23)C1(C)C
InChIInChI=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)/p+1/b16-7+
InChIKeyUUSPMKRHGMMZHB-FRKPEAEDSA-O
XLogP5.54
TPSA269.28 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001062.33
LogP ≤ 55.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

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'}

Analyze 1-[4-(4-aminopiperidin-1-yl)-6-[4-[6-[[4-[2-[(1E)-buta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)benzo[g]indol-1-ium-5-yl]-6-(ethylcarbamoyl)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-[[4-[2-[(1E)-buta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)benzo[g]indol-1-ium-5-yl]-6-(ethylcarbamoyl)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-[[4-[2-[(1E)-buta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)benzo[g]indol-1-ium-5-yl]-6-(ethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid (CID 88558768) is 1-[4-(4-aminopiperidin-1-yl)-6-[4-[6-[[4-[2-[(1E)-buta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)benzo[g]indol-1-ium-5-yl]-6-(ethylcarbamoyl)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-[[4-[2-[(1E)-buta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)benzo[g]indol-1-ium-5-yl]-6-(ethylcarbamoyl)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-[[4-[2-[(1E)-buta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)benzo[g]indol-1-ium-5-yl]-6-(ethylcarbamoyl)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)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 1-[4-(4-aminopiperidin-1-yl)-6-[4-[6-[[4-[2-[(1E)-buta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)benzo[g]indol-1-ium-5-yl]-6-(ethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is UUSPMKRHGMMZHB-FRKPEAEDSA-O. 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)/p+1/b16-7+.
What are the key properties of 1-[4-(4-aminopiperidin-1-yl)-6-[4-[6-[[4-[2-[(1E)-buta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)benzo[g]indol-1-ium-5-yl]-6-(ethylcarbamoyl)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-[[4-[2-[(1E)-buta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)benzo[g]indol-1-ium-5-yl]-6-(ethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 1062.33 g/mol, XLogP of 5.54, 21 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-aminopiperidin-1-yl)-6-[4-[6-[[4-[2-[(1E)-buta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)benzo[g]indol-1-ium-5-yl]-6-(ethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 88558768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).