1-[3-[[(3E)-7,25-bis[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-21-methyl-16-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-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]propyl]pyrazole-4-carboxylic acid

C50H58N14O8 — CID 175619516

About 1-[3-[[(3E)-7,25-bis[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-21-methyl-16-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-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]propyl]pyrazole-4-carboxylic acid

1-[3-[[(3E)-7,25-bis[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-21-methyl-16-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-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]propyl]pyrazole-4-carboxylic acid (PubChem CID 175619516) has the molecular formula C50H58N14O8 and a molecular weight of 983.10 g/mol. Its IUPAC name is 1-[3-[[(3E)-7,25-bis[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-21-methyl-16-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-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]propyl]pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[[(3E)-7,25-bis[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-21-methyl-16-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-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]propyl]pyrazole-4-carboxylic acid
• PubChem CID: 175619516
• Molecular Formula: C50H58N14O8
• Molecular Weight: 983.10 g/mol
• Exact Mass: 982.46
• IUPAC Name: 1-[3-[[(3E)-7,25-bis[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-21-methyl-16-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-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]propyl]pyrazole-4-carboxylic acid
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C)cc3c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(=O)NCCCn4cc(C(=O)O)cn4)cc(c21)OCC(N1C2CCC1COC2)CO3
• InChI: InChI=1S/C50H58N14O8/c1-6-62-39(19-30(4)57-62)46(66)55-49-53-37-17-29(3)18-41-43(37)60(49)15-8-9-16-61-44-38(54-50(61)56-47(67)40-20-31(5)58-63(40)7-2)21-32(45(65)51-13-10-14-59-24-33(23-52-59)48(68)69)22-42(44)72-28-36(27-71-41)64-34-11-12-35(64)26-70-25-34/h8-9,17-24,34-36H,6-7,10-16,25-28H2,1-5H3,(H,51,65)(H,68,69)(H,53,55,66)(H,54,56,67)/b9-8+
• InChIKey: YLKYBAQUEXRFMS-CMDGGOBGSA-N
• XLogP: 5.22
• TPSA: 244.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	983.10
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	4
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 1-[3-[[(3E)-7,25-bis[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-21-methyl-16-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-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]propyl]pyrazole-4-carboxylic acid?

The IUPAC name of 1-[3-[[(3E)-7,25-bis[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-21-methyl-16-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-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]propyl]pyrazole-4-carboxylic acid (CID 175619516) is 1-[3-[[(3E)-7,25-bis[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-21-methyl-16-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-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]propyl]pyrazole-4-carboxylic acid.

What is the SMILES notation for 1-[3-[[(3E)-7,25-bis[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-21-methyl-16-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-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]propyl]pyrazole-4-carboxylic acid?

The canonical SMILES for 1-[3-[[(3E)-7,25-bis[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-21-methyl-16-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-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]propyl]pyrazole-4-carboxylic acid is CCn1nc(C)cc1C(=O)Nc1nc2cc(C)cc3c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(=O)NCCCn4cc(C(=O)O)cn4)cc(c21)OCC(N1C2CCC1COC2)CO3.

What is the InChIKey of 1-[3-[[(3E)-7,25-bis[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-21-methyl-16-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-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]propyl]pyrazole-4-carboxylic acid?

The InChIKey is YLKYBAQUEXRFMS-CMDGGOBGSA-N. The full InChI is InChI=1S/C50H58N14O8/c1-6-62-39(19-30(4)57-62)46(66)55-49-53-37-17-29(3)18-41-43(37)60(49)15-8-9-16-61-44-38(54-50(61)56-47(67)40-20-31(5)58-63(40)7-2)21-32(45(65)51-13-10-14-59-24-33(23-52-59)48(68)69)22-42(44)72-28-36(27-71-41)64-34-11-12-35(64)26-70-25-34/h8-9,17-24,34-36H,6-7,10-16,25-28H2,1-5H3,(H,51,65)(H,68,69)(H,53,55,66)(H,54,56,67)/b9-8+.

What are the key properties of 1-[3-[[(3E)-7,25-bis[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-21-methyl-16-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-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]propyl]pyrazole-4-carboxylic acid?

1-[3-[[(3E)-7,25-bis[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-21-methyl-16-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-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]propyl]pyrazole-4-carboxylic acid has a molecular weight of 983.10 g/mol, XLogP of 5.22, 13 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[(3E)-7,25-bis[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-21-methyl-16-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-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]propyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 175619516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).