2-amino-3-[4-[N-[2-[2-[2-[2-[3-[3-[1-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl]piperidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]-C-methylcarbonimidoyl]phenyl]propanoic acid

C70H91N19O14 — CID 177095786

About 2-amino-3-[4-[N-[2-[2-[2-[2-[3-[3-[1-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl]piperidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]-C-methylcarbonimidoyl]phenyl]propanoic acid

2-amino-3-[4-[N-[2-[2-[2-[2-[3-[3-[1-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl]piperidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]-C-methylcarbonimidoyl]phenyl]propanoic acid (PubChem CID 177095786) has the molecular formula C70H91N19O14 and a molecular weight of 1422.62 g/mol. Its IUPAC name is 2-amino-3-[4-[N-[2-[2-[2-[2-[3-[3-[1-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl]piperidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]-C-methylcarbonimidoyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[4-[N-[2-[2-[2-[2-[3-[3-[1-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl]piperidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]-C-methylcarbonimidoyl]phenyl]propanoic acid
• PubChem CID: 177095786
• Molecular Formula: C70H91N19O14
• Molecular Weight: 1422.62 g/mol
• Exact Mass: 1421.70
• IUPAC Name: 2-amino-3-[4-[N-[2-[2-[2-[2-[3-[3-[1-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl]piperidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]-C-methylcarbonimidoyl]phenyl]propanoic acid
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCN3CCC(c4nnc5n4CCN(C(=O)CCOCCOCCOCCOCCON=C(C)c4ccc(CC(N)C(=O)O)cc4)C5)CC3)c21
• InChI: InChI=1S/C70H91N19O14/c1-7-88-55(36-44(3)80-88)66(93)76-69-74-53-39-50(63(72)91)41-57(97-6)61(53)86(69)20-9-10-21-87-62-54(75-70(87)77-67(94)56-37-45(4)81-89(56)8-2)40-51(64(73)92)42-58(62)102-26-11-19-83-22-16-49(17-23-83)65-79-78-59-43-84(24-25-85(59)65)60(90)18-27-98-28-29-99-30-31-100-32-33-101-34-35-103-82-46(5)48-14-12-47(13-15-48)38-52(71)68(95)96/h9-10,12-15,36-37,39-42,49,52H,7-8,11,16-35,38,43,71H2,1-6H3,(H2,72,91)(H2,73,92)(H,95,96)(H,74,76,93)(H,75,77,94)/b10-9+,82-46?
• InChIKey: ICRSMRKRVYBZSN-HUSBBRRGSA-N
• XLogP: 4.84
• TPSA: 410.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 39
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1422.62
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[N-[2-[2-[2-[2-[3-[3-[1-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl]piperidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]-C-methylcarbonimidoyl]phenyl]propanoic acid?

The IUPAC name of 2-amino-3-[4-[N-[2-[2-[2-[2-[3-[3-[1-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl]piperidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]-C-methylcarbonimidoyl]phenyl]propanoic acid (CID 177095786) is 2-amino-3-[4-[N-[2-[2-[2-[2-[3-[3-[1-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl]piperidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]-C-methylcarbonimidoyl]phenyl]propanoic acid.

What is the SMILES notation for 2-amino-3-[4-[N-[2-[2-[2-[2-[3-[3-[1-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl]piperidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]-C-methylcarbonimidoyl]phenyl]propanoic acid?

The canonical SMILES for 2-amino-3-[4-[N-[2-[2-[2-[2-[3-[3-[1-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl]piperidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]-C-methylcarbonimidoyl]phenyl]propanoic acid is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCN3CCC(c4nnc5n4CCN(C(=O)CCOCCOCCOCCOCCON=C(C)c4ccc(CC(N)C(=O)O)cc4)C5)CC3)c21.

What is the InChIKey of 2-amino-3-[4-[N-[2-[2-[2-[2-[3-[3-[1-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl]piperidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]-C-methylcarbonimidoyl]phenyl]propanoic acid?

The InChIKey is ICRSMRKRVYBZSN-HUSBBRRGSA-N. The full InChI is InChI=1S/C70H91N19O14/c1-7-88-55(36-44(3)80-88)66(93)76-69-74-53-39-50(63(72)91)41-57(97-6)61(53)86(69)20-9-10-21-87-62-54(75-70(87)77-67(94)56-37-45(4)81-89(56)8-2)40-51(64(73)92)42-58(62)102-26-11-19-83-22-16-49(17-23-83)65-79-78-59-43-84(24-25-85(59)65)60(90)18-27-98-28-29-99-30-31-100-32-33-101-34-35-103-82-46(5)48-14-12-47(13-15-48)38-52(71)68(95)96/h9-10,12-15,36-37,39-42,49,52H,7-8,11,16-35,38,43,71H2,1-6H3,(H2,72,91)(H2,73,92)(H,95,96)(H,74,76,93)(H,75,77,94)/b10-9+,82-46?.

What are the key properties of 2-amino-3-[4-[N-[2-[2-[2-[2-[3-[3-[1-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl]piperidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]-C-methylcarbonimidoyl]phenyl]propanoic acid?

2-amino-3-[4-[N-[2-[2-[2-[2-[3-[3-[1-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl]piperidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]-C-methylcarbonimidoyl]phenyl]propanoic acid has a molecular weight of 1422.62 g/mol, XLogP of 4.84, 39 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[4-[N-[2-[2-[2-[2-[3-[3-[1-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl]piperidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]-C-methylcarbonimidoyl]phenyl]propanoic acid is sourced from PubChem (CID 177095786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).