(3E)-1'-(2-aminooxyacetyl)-7-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-25-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]spiro[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-16,3'-azetidine]-11,21-dicarboxamide

C41H45N13O9 — CID 177095815

IUPAC(3E)-1'-(2-aminooxyacetyl)-7-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-25-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]spiro[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-16,3'-azetidine]-11,21-dicarboxamide
SMILESCCc1nc(C)oc1C(=O)Nc1nc2cc(C(N)=O)cc3c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(c21)OCC1(CO3)CN(C(=O)CON)C1
InChIInChI=1S/C41H45N13O9/c1-5-25-34(63-22(4)45-25)38(59)49-40-47-27-13-24(36(43)57)15-30-33(27)53(40)10-8-7-9-52-32-26(46-39(52)48-37(58)28-11-21(3)50-54(28)6-2)12-23(35(42)56)14-29(32)60-19-41(20-61-30)17-51(18-41)31(55)16-62-44/h7-8,11-15H,5-6,9-10,16-20,44H2,1-4H3,(H2,42,56)(H2,43,57)(H,46,48,58)(H,47,49,59)/b8-7+
InChIKeyONWKNTYGOICAJP-BQYQJAHWSA-N
MW863.89 g/mol
LogP2.22
Rot. Bonds10

About (3E)-1'-(2-aminooxyacetyl)-7-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-25-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]spiro[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-16,3'-azetidine]-11,21-dicarboxamide

(3E)-1'-(2-aminooxyacetyl)-7-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-25-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]spiro[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-16,3'-azetidine]-11,21-dicarboxamide (PubChem CID 177095815) has the molecular formula C41H45N13O9 and a molecular weight of 863.89 g/mol. Its IUPAC name is (3E)-1'-(2-aminooxyacetyl)-7-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-25-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]spiro[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-16,3'-azetidine]-11,21-dicarboxamide.

Molecular Properties

Compound Name(3E)-1'-(2-aminooxyacetyl)-7-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-25-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]spiro[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-16,3'-azetidine]-11,21-dicarboxamide
PubChem CID177095815
Molecular FormulaC41H45N13O9
Molecular Weight863.89 g/mol
Exact Mass863.35
IUPAC Name(3E)-1'-(2-aminooxyacetyl)-7-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-25-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]spiro[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-16,3'-azetidine]-11,21-dicarboxamide
SMILESCCc1nc(C)oc1C(=O)Nc1nc2cc(C(N)=O)cc3c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(c21)OCC1(CO3)CN(C(=O)CON)C1
InChIInChI=1S/C41H45N13O9/c1-5-25-34(63-22(4)45-25)38(59)49-40-47-27-13-24(36(43)57)15-30-33(27)53(40)10-8-7-9-52-32-26(46-39(52)48-37(58)28-11-21(3)50-54(28)6-2)12-23(35(42)56)14-29(32)60-19-41(20-61-30)17-51(18-41)31(55)16-62-44/h7-8,11-15H,5-6,9-10,16-20,44H2,1-4H3,(H2,42,56)(H2,43,57)(H,46,48,58)(H,47,49,59)/b8-7+
InChIKeyONWKNTYGOICAJP-BQYQJAHWSA-N
XLogP2.22
TPSA297.89 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.89
LogP ≤ 52.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-1'-(2-aminooxyacetyl)-7-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-25-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]spiro[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-16,3'-azetidine]-11,21-dicarboxamide?
The IUPAC name of (3E)-1'-(2-aminooxyacetyl)-7-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-25-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]spiro[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-16,3'-azetidine]-11,21-dicarboxamide (CID 177095815) is (3E)-1'-(2-aminooxyacetyl)-7-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-25-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]spiro[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-16,3'-azetidine]-11,21-dicarboxamide.
What is the SMILES notation for (3E)-1'-(2-aminooxyacetyl)-7-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-25-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]spiro[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-16,3'-azetidine]-11,21-dicarboxamide?
The canonical SMILES for (3E)-1'-(2-aminooxyacetyl)-7-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-25-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]spiro[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-16,3'-azetidine]-11,21-dicarboxamide is CCc1nc(C)oc1C(=O)Nc1nc2cc(C(N)=O)cc3c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(c21)OCC1(CO3)CN(C(=O)CON)C1.
What is the InChIKey of (3E)-1'-(2-aminooxyacetyl)-7-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-25-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]spiro[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-16,3'-azetidine]-11,21-dicarboxamide?
The InChIKey is ONWKNTYGOICAJP-BQYQJAHWSA-N. The full InChI is InChI=1S/C41H45N13O9/c1-5-25-34(63-22(4)45-25)38(59)49-40-47-27-13-24(36(43)57)15-30-33(27)53(40)10-8-7-9-52-32-26(46-39(52)48-37(58)28-11-21(3)50-54(28)6-2)12-23(35(42)56)14-29(32)60-19-41(20-61-30)17-51(18-41)31(55)16-62-44/h7-8,11-15H,5-6,9-10,16-20,44H2,1-4H3,(H2,42,56)(H2,43,57)(H,46,48,58)(H,47,49,59)/b8-7+.
What are the key properties of (3E)-1'-(2-aminooxyacetyl)-7-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-25-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]spiro[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-16,3'-azetidine]-11,21-dicarboxamide?
(3E)-1'-(2-aminooxyacetyl)-7-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-25-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]spiro[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-16,3'-azetidine]-11,21-dicarboxamide has a molecular weight of 863.89 g/mol, XLogP of 2.22, 10 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1'-(2-aminooxyacetyl)-7-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-25-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]spiro[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-16,3'-azetidine]-11,21-dicarboxamide is sourced from PubChem (CID 177095815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).