methyl (3E)-21-carbamoyl-25-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-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-carboxylate

C38H40N10O8 — CID 154957582

About methyl (3E)-21-carbamoyl-25-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-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-carboxylate

methyl (3E)-21-carbamoyl-25-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-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-carboxylate (PubChem CID 154957582) has the molecular formula C38H40N10O8 and a molecular weight of 764.80 g/mol. Its IUPAC name is methyl (3E)-21-carbamoyl-25-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-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-carboxylate.

Molecular Properties

• Compound Name: methyl (3E)-21-carbamoyl-25-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-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-carboxylate
• PubChem CID: 154957582
• Molecular Formula: C38H40N10O8
• Molecular Weight: 764.80 g/mol
• Exact Mass: 764.30
• IUPAC Name: methyl (3E)-21-carbamoyl-25-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-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-carboxylate
• SMILES: CCc1nc(C)oc1C(=O)Nc1nc2cc(C(N)=O)cc3c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(=O)OC)cc(c21)OCCCO3
• InChI: InChI=1S/C38H40N10O8/c1-6-24-32(56-21(4)40-24)35(51)44-38-41-25-16-22(33(39)49)18-28-30(25)47(38)12-9-8-11-46-31-26(17-23(36(52)53-5)19-29(31)55-14-10-13-54-28)42-37(46)43-34(50)27-15-20(3)45-48(27)7-2/h8-9,15-19H,6-7,10-14H2,1-5H3,(H2,39,49)(H,41,44,51)(H,42,43,50)/b9-8+
• InChIKey: OVQGFQKOHSUJON-CMDGGOBGSA-N
• XLogP: 4.58
• TPSA: 225.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.80
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3E)-21-carbamoyl-25-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-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-carboxylate?

The IUPAC name of methyl (3E)-21-carbamoyl-25-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-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-carboxylate (CID 154957582) is methyl (3E)-21-carbamoyl-25-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-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-carboxylate.

What is the SMILES notation for methyl (3E)-21-carbamoyl-25-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-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-carboxylate?

The canonical SMILES for methyl (3E)-21-carbamoyl-25-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-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-carboxylate is CCc1nc(C)oc1C(=O)Nc1nc2cc(C(N)=O)cc3c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(=O)OC)cc(c21)OCCCO3.

What is the InChIKey of methyl (3E)-21-carbamoyl-25-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-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-carboxylate?

The InChIKey is OVQGFQKOHSUJON-CMDGGOBGSA-N. The full InChI is InChI=1S/C38H40N10O8/c1-6-24-32(56-21(4)40-24)35(51)44-38-41-25-16-22(33(39)49)18-28-30(25)47(38)12-9-8-11-46-31-26(17-23(36(52)53-5)19-29(31)55-14-10-13-54-28)42-37(46)43-34(50)27-15-20(3)45-48(27)7-2/h8-9,15-19H,6-7,10-14H2,1-5H3,(H2,39,49)(H,41,44,51)(H,42,43,50)/b9-8+.

What are the key properties of methyl (3E)-21-carbamoyl-25-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-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-carboxylate?

methyl (3E)-21-carbamoyl-25-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-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-carboxylate has a molecular weight of 764.80 g/mol, XLogP of 4.58, 8 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3E)-21-carbamoyl-25-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-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-carboxylate is sourced from PubChem (CID 154957582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).