(10R,15S)-13-(2-imidazol-1-ylacetyl)-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione

C29H33N5O5 — CID 131910050

IUPAC(10R,15S)-13-(2-imidazol-1-ylacetyl)-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
SMILESCN1CC(=O)N[C@H]2CN(C(=O)Cn3ccnc3)CC[C@H]2OCc2cccc(c2)Oc2cccc(c2)CCC1=O
InChIInChI=1S/C29H33N5O5/c1-32-17-27(35)31-25-16-34(29(37)18-33-13-11-30-20-33)12-10-26(25)38-19-22-5-3-7-24(15-22)39-23-6-2-4-21(14-23)8-9-28(32)36/h2-7,11,13-15,20,25-26H,8-10,12,16-19H2,1H3,(H,31,35)/t25-,26+/m0/s1
InChIKeyFABNNVMDXBIFPP-IZZNHLLZSA-N
MW531.61 g/mol
LogP2.38
Rot. Bonds2

About (10R,15S)-13-(2-imidazol-1-ylacetyl)-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione

(10R,15S)-13-(2-imidazol-1-ylacetyl)-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione (PubChem CID 131910050) has the molecular formula C29H33N5O5 and a molecular weight of 531.61 g/mol. Its IUPAC name is (10R,15S)-13-(2-imidazol-1-ylacetyl)-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione.

Molecular Properties

Compound Name(10R,15S)-13-(2-imidazol-1-ylacetyl)-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
PubChem CID131910050
Molecular FormulaC29H33N5O5
Molecular Weight531.61 g/mol
Exact Mass531.25
IUPAC Name(10R,15S)-13-(2-imidazol-1-ylacetyl)-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
SMILESCN1CC(=O)N[C@H]2CN(C(=O)Cn3ccnc3)CC[C@H]2OCc2cccc(c2)Oc2cccc(c2)CCC1=O
InChIInChI=1S/C29H33N5O5/c1-32-17-27(35)31-25-16-34(29(37)18-33-13-11-30-20-33)12-10-26(25)38-19-22-5-3-7-24(15-22)39-23-6-2-4-21(14-23)8-9-28(32)36/h2-7,11,13-15,20,25-26H,8-10,12,16-19H2,1H3,(H,31,35)/t25-,26+/m0/s1
InChIKeyFABNNVMDXBIFPP-IZZNHLLZSA-N
XLogP2.38
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.61
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (10R,15S)-13-(2-imidazol-1-ylacetyl)-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10R,15S)-13-(2-imidazol-1-ylacetyl)-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione?
The IUPAC name of (10R,15S)-13-(2-imidazol-1-ylacetyl)-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione (CID 131910050) is (10R,15S)-13-(2-imidazol-1-ylacetyl)-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione.
What is the SMILES notation for (10R,15S)-13-(2-imidazol-1-ylacetyl)-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione?
The canonical SMILES for (10R,15S)-13-(2-imidazol-1-ylacetyl)-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione is CN1CC(=O)N[C@H]2CN(C(=O)Cn3ccnc3)CC[C@H]2OCc2cccc(c2)Oc2cccc(c2)CCC1=O.
What is the InChIKey of (10R,15S)-13-(2-imidazol-1-ylacetyl)-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione?
The InChIKey is FABNNVMDXBIFPP-IZZNHLLZSA-N. The full InChI is InChI=1S/C29H33N5O5/c1-32-17-27(35)31-25-16-34(29(37)18-33-13-11-30-20-33)12-10-26(25)38-19-22-5-3-7-24(15-22)39-23-6-2-4-21(14-23)8-9-28(32)36/h2-7,11,13-15,20,25-26H,8-10,12,16-19H2,1H3,(H,31,35)/t25-,26+/m0/s1.
What are the key properties of (10R,15S)-13-(2-imidazol-1-ylacetyl)-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione?
(10R,15S)-13-(2-imidazol-1-ylacetyl)-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione has a molecular weight of 531.61 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,15S)-13-(2-imidazol-1-ylacetyl)-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione is sourced from PubChem (CID 131910050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).