1-[4-(4-aminocyclohexyl)-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-[2,3,3-trimethyl-1-(3-sulfopropyl)benzo[g]indol-1-ium-5-yl]pyridine-2-carbonyl]amino]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid

C76H108N19O11S+ — CID 88558761

IUPAC1-[4-(4-aminocyclohexyl)-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-[2,3,3-trimethyl-1-(3-sulfopropyl)benzo[g]indol-1-ium-5-yl]pyridine-2-carbonyl]amino]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid
SMILESCC1=[N+](CCCS(=O)(=O)O)c2c(cc(-c3cc(C(=O)NCCCCCC(=O)NC4CCN(c5nc(C6CCC(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)c3ccccc23)C1(C)C
InChIInChI=1S/C76H107N19O11S/c1-48-76(2,3)60-47-59(57-13-8-9-14-58(57)65(60)95(48)33-12-44-107(104,105)106)52-45-61(67(98)79-31-10-4-6-15-63(96)81-55-27-40-93(41-28-55)72-85-66(49-17-19-53(77)20-18-49)84-71(86-72)90-34-21-50(22-35-90)69(100)101)83-62(46-52)68(99)80-32-11-5-7-16-64(97)82-56-29-42-94(43-30-56)75-88-73(91-36-23-51(24-37-91)70(102)103)87-74(89-75)92-38-25-54(78)26-39-92/h8-9,13-14,45-47,49-51,53-56H,4-7,10-12,15-44,77-78H2,1-3H3,(H6-,79,80,81,82,96,97,98,99,100,101,102,103,104,105,106)/p+1
InChIKeyCSPUWCFPKNFLMR-UHFFFAOYSA-O
MW1495.89 g/mol
LogP6.61
Rot. Bonds29

About 1-[4-(4-aminocyclohexyl)-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-[2,3,3-trimethyl-1-(3-sulfopropyl)benzo[g]indol-1-ium-5-yl]pyridine-2-carbonyl]amino]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid

1-[4-(4-aminocyclohexyl)-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-[2,3,3-trimethyl-1-(3-sulfopropyl)benzo[g]indol-1-ium-5-yl]pyridine-2-carbonyl]amino]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 88558761) has the molecular formula C76H108N19O11S+ and a molecular weight of 1495.89 g/mol. Its IUPAC name is 1-[4-(4-aminocyclohexyl)-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-[2,3,3-trimethyl-1-(3-sulfopropyl)benzo[g]indol-1-ium-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-aminocyclohexyl)-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-[2,3,3-trimethyl-1-(3-sulfopropyl)benzo[g]indol-1-ium-5-yl]pyridine-2-carbonyl]amino]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid
PubChem CID88558761
Molecular FormulaC76H108N19O11S+
Molecular Weight1495.89 g/mol
Exact Mass1494.82
IUPAC Name1-[4-(4-aminocyclohexyl)-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-[2,3,3-trimethyl-1-(3-sulfopropyl)benzo[g]indol-1-ium-5-yl]pyridine-2-carbonyl]amino]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid
SMILESCC1=[N+](CCCS(=O)(=O)O)c2c(cc(-c3cc(C(=O)NCCCCCC(=O)NC4CCN(c5nc(C6CCC(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)c3ccccc23)C1(C)C
InChIInChI=1S/C76H107N19O11S/c1-48-76(2,3)60-47-59(57-13-8-9-14-58(57)65(60)95(48)33-12-44-107(104,105)106)52-45-61(67(98)79-31-10-4-6-15-63(96)81-55-27-40-93(41-28-55)72-85-66(49-17-19-53(77)20-18-49)84-71(86-72)90-34-21-50(22-35-90)69(100)101)83-62(46-52)68(99)80-32-11-5-7-16-64(97)82-56-29-42-94(43-30-56)75-88-73(91-36-23-51(24-37-91)70(102)103)87-74(89-75)92-38-25-54(78)26-39-92/h8-9,13-14,45-47,49-51,53-56H,4-7,10-12,15-44,77-78H2,1-3H3,(H6-,79,80,81,82,96,97,98,99,100,101,102,103,104,105,106)/p+1
InChIKeyCSPUWCFPKNFLMR-UHFFFAOYSA-O
XLogP6.61
TPSA406.85 Ų
H-Bond Donors9
H-Bond Acceptors22
Rotatable Bonds29
Heavy Atoms107
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001495.89
LogP ≤ 56.61
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 1-[4-(4-aminocyclohexyl)-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-[2,3,3-trimethyl-1-(3-sulfopropyl)benzo[g]indol-1-ium-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-aminocyclohexyl)-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-[2,3,3-trimethyl-1-(3-sulfopropyl)benzo[g]indol-1-ium-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-aminocyclohexyl)-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-[2,3,3-trimethyl-1-(3-sulfopropyl)benzo[g]indol-1-ium-5-yl]pyridine-2-carbonyl]amino]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid (CID 88558761) is 1-[4-(4-aminocyclohexyl)-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-[2,3,3-trimethyl-1-(3-sulfopropyl)benzo[g]indol-1-ium-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-aminocyclohexyl)-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-[2,3,3-trimethyl-1-(3-sulfopropyl)benzo[g]indol-1-ium-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-aminocyclohexyl)-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-[2,3,3-trimethyl-1-(3-sulfopropyl)benzo[g]indol-1-ium-5-yl]pyridine-2-carbonyl]amino]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid is CC1=[N+](CCCS(=O)(=O)O)c2c(cc(-c3cc(C(=O)NCCCCCC(=O)NC4CCN(c5nc(C6CCC(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)c3ccccc23)C1(C)C.
What is the InChIKey of 1-[4-(4-aminocyclohexyl)-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-[2,3,3-trimethyl-1-(3-sulfopropyl)benzo[g]indol-1-ium-5-yl]pyridine-2-carbonyl]amino]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is CSPUWCFPKNFLMR-UHFFFAOYSA-O. The full InChI is InChI=1S/C76H107N19O11S/c1-48-76(2,3)60-47-59(57-13-8-9-14-58(57)65(60)95(48)33-12-44-107(104,105)106)52-45-61(67(98)79-31-10-4-6-15-63(96)81-55-27-40-93(41-28-55)72-85-66(49-17-19-53(77)20-18-49)84-71(86-72)90-34-21-50(22-35-90)69(100)101)83-62(46-52)68(99)80-32-11-5-7-16-64(97)82-56-29-42-94(43-30-56)75-88-73(91-36-23-51(24-37-91)70(102)103)87-74(89-75)92-38-25-54(78)26-39-92/h8-9,13-14,45-47,49-51,53-56H,4-7,10-12,15-44,77-78H2,1-3H3,(H6-,79,80,81,82,96,97,98,99,100,101,102,103,104,105,106)/p+1.
What are the key properties of 1-[4-(4-aminocyclohexyl)-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-[2,3,3-trimethyl-1-(3-sulfopropyl)benzo[g]indol-1-ium-5-yl]pyridine-2-carbonyl]amino]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid?
1-[4-(4-aminocyclohexyl)-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-[2,3,3-trimethyl-1-(3-sulfopropyl)benzo[g]indol-1-ium-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 1495.89 g/mol, XLogP of 6.61, 29 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-aminocyclohexyl)-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-[2,3,3-trimethyl-1-(3-sulfopropyl)benzo[g]indol-1-ium-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 88558761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).