(2S)-2-[[5-[4-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[3-[2-[2-[4-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]-2-oxobutoxy]ethoxy]ethoxy]propyl]-6-[3-(4-methyl-2-nitroanilino)propyl]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-1-formyloxypentyl]carbamoylamino]pentanedioic acid

C76H109N15O21 — CID 158742015

About (2S)-2-[[5-[4-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[3-[2-[2-[4-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]-2-oxobutoxy]ethoxy]ethoxy]propyl]-6-[3-(4-methyl-2-nitroanilino)propyl]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-1-formyloxypentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[5-[4-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[3-[2-[2-[4-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]-2-oxobutoxy]ethoxy]ethoxy]propyl]-6-[3-(4-methyl-2-nitroanilino)propyl]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-1-formyloxypentyl]carbamoylamino]pentanedioic acid (PubChem CID 158742015) has the molecular formula C76H109N15O21 and a molecular weight of 1568.79 g/mol. Its IUPAC name is (2S)-2-[[5-[4-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[3-[2-[2-[4-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]-2-oxobutoxy]ethoxy]ethoxy]propyl]-6-[3-(4-methyl-2-nitroanilino)propyl]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-1-formyloxypentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[5-[4-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[3-[2-[2-[4-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]-2-oxobutoxy]ethoxy]ethoxy]propyl]-6-[3-(4-methyl-2-nitroanilino)propyl]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-1-formyloxypentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 158742015
• Molecular Formula: C76H109N15O21
• Molecular Weight: 1568.79 g/mol
• Exact Mass: 1567.79
• IUPAC Name: (2S)-2-[[5-[4-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[3-[2-[2-[4-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]-2-oxobutoxy]ethoxy]ethoxy]propyl]-6-[3-(4-methyl-2-nitroanilino)propyl]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-1-formyloxypentyl]carbamoylamino]pentanedioic acid
• SMILES: CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CCC(=O)COCCOCCOCCCc2nc(CCCNc3ccc(C)cc3[N+](=O)[O-])nc(NCCOCCOCCOCCOCCOCCOCCOCCOCc3cn(CCCCC(NC(=O)N[C@@H](CCC(=O)O)C(=O)O)OC=O)nn3)n2)cc1
• InChI: InChI=1S/C76H109N15O21/c1-3-4-15-68-85-71-72(61-11-5-6-12-62(61)80-73(71)77)90(68)51-58-20-18-57(19-21-58)22-23-60(93)54-111-49-47-108-34-32-101-30-10-14-67-82-66(13-9-27-78-63-24-17-56(2)50-65(63)91(99)100)83-75(84-67)79-28-31-102-33-35-103-36-37-104-38-39-105-40-41-106-42-43-107-44-45-109-46-48-110-53-59-52-89(88-87-59)29-8-7-16-69(112-55-92)86-76(98)81-64(74(96)97)25-26-70(94)95/h5-6,11-12,17-21,24,50,52,55,64,69,78H,3-4,7-10,13-16,22-23,25-49,51,53-54H2,1-2H3,(H2,77,80)(H,94,95)(H,96,97)(H2,81,86,98)(H,79,82,83,84)/t64-,69?/m0/s1
• InChIKey: IMKJOQKVVFBOOB-KDDQXEPZSA-N
• XLogP: 6.81
• TPSA: 453.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 31
• Rotatable Bonds: 66
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1568.79
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[4-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[3-[2-[2-[4-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]-2-oxobutoxy]ethoxy]ethoxy]propyl]-6-[3-(4-methyl-2-nitroanilino)propyl]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-1-formyloxypentyl]carbamoylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[[5-[4-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[3-[2-[2-[4-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]-2-oxobutoxy]ethoxy]ethoxy]propyl]-6-[3-(4-methyl-2-nitroanilino)propyl]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-1-formyloxypentyl]carbamoylamino]pentanedioic acid (CID 158742015) is (2S)-2-[[5-[4-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[3-[2-[2-[4-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]-2-oxobutoxy]ethoxy]ethoxy]propyl]-6-[3-(4-methyl-2-nitroanilino)propyl]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-1-formyloxypentyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[5-[4-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[3-[2-[2-[4-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]-2-oxobutoxy]ethoxy]ethoxy]propyl]-6-[3-(4-methyl-2-nitroanilino)propyl]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-1-formyloxypentyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[5-[4-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[3-[2-[2-[4-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]-2-oxobutoxy]ethoxy]ethoxy]propyl]-6-[3-(4-methyl-2-nitroanilino)propyl]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-1-formyloxypentyl]carbamoylamino]pentanedioic acid is CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CCC(=O)COCCOCCOCCCc2nc(CCCNc3ccc(C)cc3[N+](=O)[O-])nc(NCCOCCOCCOCCOCCOCCOCCOCCOCc3cn(CCCCC(NC(=O)N[C@@H](CCC(=O)O)C(=O)O)OC=O)nn3)n2)cc1.

What is the InChIKey of (2S)-2-[[5-[4-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[3-[2-[2-[4-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]-2-oxobutoxy]ethoxy]ethoxy]propyl]-6-[3-(4-methyl-2-nitroanilino)propyl]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-1-formyloxypentyl]carbamoylamino]pentanedioic acid?

The InChIKey is IMKJOQKVVFBOOB-KDDQXEPZSA-N. The full InChI is InChI=1S/C76H109N15O21/c1-3-4-15-68-85-71-72(61-11-5-6-12-62(61)80-73(71)77)90(68)51-58-20-18-57(19-21-58)22-23-60(93)54-111-49-47-108-34-32-101-30-10-14-67-82-66(13-9-27-78-63-24-17-56(2)50-65(63)91(99)100)83-75(84-67)79-28-31-102-33-35-103-36-37-104-38-39-105-40-41-106-42-43-107-44-45-109-46-48-110-53-59-52-89(88-87-59)29-8-7-16-69(112-55-92)86-76(98)81-64(74(96)97)25-26-70(94)95/h5-6,11-12,17-21,24,50,52,55,64,69,78H,3-4,7-10,13-16,22-23,25-49,51,53-54H2,1-2H3,(H2,77,80)(H,94,95)(H,96,97)(H2,81,86,98)(H,79,82,83,84)/t64-,69?/m0/s1.

What are the key properties of (2S)-2-[[5-[4-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[3-[2-[2-[4-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]-2-oxobutoxy]ethoxy]ethoxy]propyl]-6-[3-(4-methyl-2-nitroanilino)propyl]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-1-formyloxypentyl]carbamoylamino]pentanedioic acid?

(2S)-2-[[5-[4-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[3-[2-[2-[4-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]-2-oxobutoxy]ethoxy]ethoxy]propyl]-6-[3-(4-methyl-2-nitroanilino)propyl]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-1-formyloxypentyl]carbamoylamino]pentanedioic acid has a molecular weight of 1568.79 g/mol, XLogP of 6.81, 66 rotatable bonds, 7 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-[4-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[3-[2-[2-[4-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]-2-oxobutoxy]ethoxy]ethoxy]propyl]-6-[3-(4-methyl-2-nitroanilino)propyl]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-1-formyloxypentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 158742015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).