3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[8-[(2S)-4-methyl-2-(methylamino)pentanoyl]-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide

C49H64N16O7 — CID 176693634

About 3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[8-[(2S)-4-methyl-2-(methylamino)pentanoyl]-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide

3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[8-[(2S)-4-methyl-2-(methylamino)pentanoyl]-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide (PubChem CID 176693634) has the molecular formula C49H64N16O7 and a molecular weight of 989.16 g/mol. Its IUPAC name is 3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[8-[(2S)-4-methyl-2-(methylamino)pentanoyl]-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: 3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[8-[(2S)-4-methyl-2-(methylamino)pentanoyl]-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide
• PubChem CID: 176693634
• Molecular Formula: C49H64N16O7
• Molecular Weight: 989.16 g/mol
• Exact Mass: 988.51
• IUPAC Name: 3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[8-[(2S)-4-methyl-2-(methylamino)pentanoyl]-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cnc2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCN3CC4(C3)CN(C(=O)[C@H](CC(C)C)NC)CCO4)c21
• InChI: InChI=1S/C49H64N16O7/c1-8-64-37(20-30(5)58-64)44(68)56-47-54-34-22-32(41(50)66)24-39(71-17-12-13-60-26-49(27-60)28-61(16-18-72-49)46(70)36(52-7)19-29(3)4)40(34)62(47)14-10-11-15-63-43-35(23-33(25-53-43)42(51)67)55-48(63)57-45(69)38-21-31(6)59-65(38)9-2/h10-11,20-25,29,36,52H,8-9,12-19,26-28H2,1-7H3,(H2,50,66)(H2,51,67)(H,54,56,68)(H,55,57,69)/b11-10+/t36-/m0/s1
• InChIKey: ZUDCREZBWPMMGZ-KLYSFMQVSA-N
• XLogP: 3.11
• TPSA: 282.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	989.16
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[8-[(2S)-4-methyl-2-(methylamino)pentanoyl]-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide?

The IUPAC name of 3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[8-[(2S)-4-methyl-2-(methylamino)pentanoyl]-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide (CID 176693634) is 3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[8-[(2S)-4-methyl-2-(methylamino)pentanoyl]-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide.

What is the SMILES notation for 3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[8-[(2S)-4-methyl-2-(methylamino)pentanoyl]-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide?

The canonical SMILES for 3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[8-[(2S)-4-methyl-2-(methylamino)pentanoyl]-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cnc2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCN3CC4(C3)CN(C(=O)[C@H](CC(C)C)NC)CCO4)c21.

What is the InChIKey of 3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[8-[(2S)-4-methyl-2-(methylamino)pentanoyl]-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide?

The InChIKey is ZUDCREZBWPMMGZ-KLYSFMQVSA-N. The full InChI is InChI=1S/C49H64N16O7/c1-8-64-37(20-30(5)58-64)44(68)56-47-54-34-22-32(41(50)66)24-39(71-17-12-13-60-26-49(27-60)28-61(16-18-72-49)46(70)36(52-7)19-29(3)4)40(34)62(47)14-10-11-15-63-43-35(23-33(25-53-43)42(51)67)55-48(63)57-45(69)38-21-31(6)59-65(38)9-2/h10-11,20-25,29,36,52H,8-9,12-19,26-28H2,1-7H3,(H2,50,66)(H2,51,67)(H,54,56,68)(H,55,57,69)/b11-10+/t36-/m0/s1.

What are the key properties of 3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[8-[(2S)-4-methyl-2-(methylamino)pentanoyl]-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide?

3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[8-[(2S)-4-methyl-2-(methylamino)pentanoyl]-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide has a molecular weight of 989.16 g/mol, XLogP of 3.11, 21 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[8-[(2S)-4-methyl-2-(methylamino)pentanoyl]-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide is sourced from PubChem (CID 176693634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).