(10S,15S)-19-ethyl-13-[4-(1,2,4-triazol-1-yl)butanoyl]-2,9-dioxa-13,16,19-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,20-dione

C30H36N6O5 — CID 131914754

IUPAC(10S,15S)-19-ethyl-13-[4-(1,2,4-triazol-1-yl)butanoyl]-2,9-dioxa-13,16,19-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,20-dione
SMILESCCN1CC(=O)N[C@H]2CN(C(=O)CCCn3cncn3)CC[C@@H]2OCc2cccc(c2)Oc2cccc(c2)CC1=O
InChIInChI=1S/C30H36N6O5/c1-2-34-18-28(37)33-26-17-35(29(38)10-5-12-36-21-31-20-32-36)13-11-27(26)40-19-23-7-4-9-25(15-23)41-24-8-3-6-22(14-24)16-30(34)39/h3-4,6-9,14-15,20-21,26-27H,2,5,10-13,16-19H2,1H3,(H,33,37)/t26-,27-/m0/s1
InChIKeyJBUKDHVBWQTOMH-SVBPBHIXSA-N
MW560.66 g/mol
LogP2.56
Rot. Bonds5

About (10S,15S)-19-ethyl-13-[4-(1,2,4-triazol-1-yl)butanoyl]-2,9-dioxa-13,16,19-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,20-dione

(10S,15S)-19-ethyl-13-[4-(1,2,4-triazol-1-yl)butanoyl]-2,9-dioxa-13,16,19-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,20-dione (PubChem CID 131914754) has the molecular formula C30H36N6O5 and a molecular weight of 560.66 g/mol. Its IUPAC name is (10S,15S)-19-ethyl-13-[4-(1,2,4-triazol-1-yl)butanoyl]-2,9-dioxa-13,16,19-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,20-dione.

Molecular Properties

Compound Name(10S,15S)-19-ethyl-13-[4-(1,2,4-triazol-1-yl)butanoyl]-2,9-dioxa-13,16,19-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,20-dione
PubChem CID131914754
Molecular FormulaC30H36N6O5
Molecular Weight560.66 g/mol
Exact Mass560.27
IUPAC Name(10S,15S)-19-ethyl-13-[4-(1,2,4-triazol-1-yl)butanoyl]-2,9-dioxa-13,16,19-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,20-dione
SMILESCCN1CC(=O)N[C@H]2CN(C(=O)CCCn3cncn3)CC[C@@H]2OCc2cccc(c2)Oc2cccc(c2)CC1=O
InChIInChI=1S/C30H36N6O5/c1-2-34-18-28(37)33-26-17-35(29(38)10-5-12-36-21-31-20-32-36)13-11-27(26)40-19-23-7-4-9-25(15-23)41-24-8-3-6-22(14-24)16-30(34)39/h3-4,6-9,14-15,20-21,26-27H,2,5,10-13,16-19H2,1H3,(H,33,37)/t26-,27-/m0/s1
InChIKeyJBUKDHVBWQTOMH-SVBPBHIXSA-N
XLogP2.56
TPSA118.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.66
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (10S,15S)-19-ethyl-13-[4-(1,2,4-triazol-1-yl)butanoyl]-2,9-dioxa-13,16,19-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,20-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10S,15S)-19-ethyl-13-[4-(1,2,4-triazol-1-yl)butanoyl]-2,9-dioxa-13,16,19-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,20-dione?
The IUPAC name of (10S,15S)-19-ethyl-13-[4-(1,2,4-triazol-1-yl)butanoyl]-2,9-dioxa-13,16,19-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,20-dione (CID 131914754) is (10S,15S)-19-ethyl-13-[4-(1,2,4-triazol-1-yl)butanoyl]-2,9-dioxa-13,16,19-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,20-dione.
What is the SMILES notation for (10S,15S)-19-ethyl-13-[4-(1,2,4-triazol-1-yl)butanoyl]-2,9-dioxa-13,16,19-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,20-dione?
The canonical SMILES for (10S,15S)-19-ethyl-13-[4-(1,2,4-triazol-1-yl)butanoyl]-2,9-dioxa-13,16,19-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,20-dione is CCN1CC(=O)N[C@H]2CN(C(=O)CCCn3cncn3)CC[C@@H]2OCc2cccc(c2)Oc2cccc(c2)CC1=O.
What is the InChIKey of (10S,15S)-19-ethyl-13-[4-(1,2,4-triazol-1-yl)butanoyl]-2,9-dioxa-13,16,19-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,20-dione?
The InChIKey is JBUKDHVBWQTOMH-SVBPBHIXSA-N. The full InChI is InChI=1S/C30H36N6O5/c1-2-34-18-28(37)33-26-17-35(29(38)10-5-12-36-21-31-20-32-36)13-11-27(26)40-19-23-7-4-9-25(15-23)41-24-8-3-6-22(14-24)16-30(34)39/h3-4,6-9,14-15,20-21,26-27H,2,5,10-13,16-19H2,1H3,(H,33,37)/t26-,27-/m0/s1.
What are the key properties of (10S,15S)-19-ethyl-13-[4-(1,2,4-triazol-1-yl)butanoyl]-2,9-dioxa-13,16,19-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,20-dione?
(10S,15S)-19-ethyl-13-[4-(1,2,4-triazol-1-yl)butanoyl]-2,9-dioxa-13,16,19-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,20-dione has a molecular weight of 560.66 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,15S)-19-ethyl-13-[4-(1,2,4-triazol-1-yl)butanoyl]-2,9-dioxa-13,16,19-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,20-dione is sourced from PubChem (CID 131914754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).