3-[[(3E)-7,25-bis[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-21-formyl-14,18-dioxa-1,6,8,24-tetrazapentacyclo[17.6.1.16,9.023,26.013,27]heptacosa-3,7,9(27),10,12,19,21,23(26),24-nonaene-11-carbonyl]amino]propanoic acid

C40H43N11O8 — CID 175619248

About 3-[[(3E)-7,25-bis[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-21-formyl-14,18-dioxa-1,6,8,24-tetrazapentacyclo[17.6.1.16,9.023,26.013,27]heptacosa-3,7,9(27),10,12,19,21,23(26),24-nonaene-11-carbonyl]amino]propanoic acid

3-[[(3E)-7,25-bis[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-21-formyl-14,18-dioxa-1,6,8,24-tetrazapentacyclo[17.6.1.16,9.023,26.013,27]heptacosa-3,7,9(27),10,12,19,21,23(26),24-nonaene-11-carbonyl]amino]propanoic acid (PubChem CID 175619248) has the molecular formula C40H43N11O8 and a molecular weight of 805.85 g/mol. Its IUPAC name is 3-[[(3E)-7,25-bis[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-21-formyl-14,18-dioxa-1,6,8,24-tetrazapentacyclo[17.6.1.16,9.023,26.013,27]heptacosa-3,7,9(27),10,12,19,21,23(26),24-nonaene-11-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[(3E)-7,25-bis[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-21-formyl-14,18-dioxa-1,6,8,24-tetrazapentacyclo[17.6.1.16,9.023,26.013,27]heptacosa-3,7,9(27),10,12,19,21,23(26),24-nonaene-11-carbonyl]amino]propanoic acid
• PubChem CID: 175619248
• Molecular Formula: C40H43N11O8
• Molecular Weight: 805.85 g/mol
• Exact Mass: 805.33
• IUPAC Name: 3-[[(3E)-7,25-bis[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-21-formyl-14,18-dioxa-1,6,8,24-tetrazapentacyclo[17.6.1.16,9.023,26.013,27]heptacosa-3,7,9(27),10,12,19,21,23(26),24-nonaene-11-carbonyl]amino]propanoic acid
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C=O)cc3c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(=O)NCCC(=O)O)cc(c21)OCCCO3
• InChI: InChI=1S/C40H43N11O8/c1-5-50-29(16-23(3)46-50)37(56)44-39-42-27-18-25(22-52)19-31-34(27)48(39)12-7-8-13-49-35-28(43-40(49)45-38(57)30-17-24(4)47-51(30)6-2)20-26(36(55)41-11-10-33(53)54)21-32(35)59-15-9-14-58-31/h7-8,16-22H,5-6,9-15H2,1-4H3,(H,41,55)(H,53,54)(H,42,44,56)(H,43,45,57)/b8-7+
• InChIKey: PIOJYMKLNGYDGQ-BQYQJAHWSA-N
• XLogP: 4.37
• TPSA: 231.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.85
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(3E)-7,25-bis[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-21-formyl-14,18-dioxa-1,6,8,24-tetrazapentacyclo[17.6.1.16,9.023,26.013,27]heptacosa-3,7,9(27),10,12,19,21,23(26),24-nonaene-11-carbonyl]amino]propanoic acid?

The IUPAC name of 3-[[(3E)-7,25-bis[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-21-formyl-14,18-dioxa-1,6,8,24-tetrazapentacyclo[17.6.1.16,9.023,26.013,27]heptacosa-3,7,9(27),10,12,19,21,23(26),24-nonaene-11-carbonyl]amino]propanoic acid (CID 175619248) is 3-[[(3E)-7,25-bis[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-21-formyl-14,18-dioxa-1,6,8,24-tetrazapentacyclo[17.6.1.16,9.023,26.013,27]heptacosa-3,7,9(27),10,12,19,21,23(26),24-nonaene-11-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-[[(3E)-7,25-bis[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-21-formyl-14,18-dioxa-1,6,8,24-tetrazapentacyclo[17.6.1.16,9.023,26.013,27]heptacosa-3,7,9(27),10,12,19,21,23(26),24-nonaene-11-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-[[(3E)-7,25-bis[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-21-formyl-14,18-dioxa-1,6,8,24-tetrazapentacyclo[17.6.1.16,9.023,26.013,27]heptacosa-3,7,9(27),10,12,19,21,23(26),24-nonaene-11-carbonyl]amino]propanoic acid is CCn1nc(C)cc1C(=O)Nc1nc2cc(C=O)cc3c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(=O)NCCC(=O)O)cc(c21)OCCCO3.

What is the InChIKey of 3-[[(3E)-7,25-bis[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-21-formyl-14,18-dioxa-1,6,8,24-tetrazapentacyclo[17.6.1.16,9.023,26.013,27]heptacosa-3,7,9(27),10,12,19,21,23(26),24-nonaene-11-carbonyl]amino]propanoic acid?

The InChIKey is PIOJYMKLNGYDGQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C40H43N11O8/c1-5-50-29(16-23(3)46-50)37(56)44-39-42-27-18-25(22-52)19-31-34(27)48(39)12-7-8-13-49-35-28(43-40(49)45-38(57)30-17-24(4)47-51(30)6-2)20-26(36(55)41-11-10-33(53)54)21-32(35)59-15-9-14-58-31/h7-8,16-22H,5-6,9-15H2,1-4H3,(H,41,55)(H,53,54)(H,42,44,56)(H,43,45,57)/b8-7+.

What are the key properties of 3-[[(3E)-7,25-bis[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-21-formyl-14,18-dioxa-1,6,8,24-tetrazapentacyclo[17.6.1.16,9.023,26.013,27]heptacosa-3,7,9(27),10,12,19,21,23(26),24-nonaene-11-carbonyl]amino]propanoic acid?

3-[[(3E)-7,25-bis[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-21-formyl-14,18-dioxa-1,6,8,24-tetrazapentacyclo[17.6.1.16,9.023,26.013,27]heptacosa-3,7,9(27),10,12,19,21,23(26),24-nonaene-11-carbonyl]amino]propanoic acid has a molecular weight of 805.85 g/mol, XLogP of 4.37, 11 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3E)-7,25-bis[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-21-formyl-14,18-dioxa-1,6,8,24-tetrazapentacyclo[17.6.1.16,9.023,26.013,27]heptacosa-3,7,9(27),10,12,19,21,23(26),24-nonaene-11-carbonyl]amino]propanoic acid is sourced from PubChem (CID 175619248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).