(10S,15R)-19-methyl-13-[4-(1,2,4-triazol-1-yl)butanoyl]-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

C30H36N6O5 — CID 164634664

IUPAC(10S,15R)-19-methyl-13-[4-(1,2,4-triazol-1-yl)butanoyl]-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)CCCn3cncn3)CC[C@@H]2OCc2cccc(c2)Oc2cccc(c2)CCC1=O
InChIInChI=1S/C30H36N6O5/c1-34-18-28(37)33-26-17-35(30(39)9-4-13-36-21-31-20-32-36)14-12-27(26)40-19-23-6-3-8-25(16-23)41-24-7-2-5-22(15-24)10-11-29(34)38/h2-3,5-8,15-16,20-21,26-27H,4,9-14,17-19H2,1H3,(H,33,37)/t26-,27+/m1/s1
InChIKeyVDZHHPFYJUKSQH-SXOMAYOGSA-N
MW560.66 g/mol
LogP2.56
Rot. Bonds4

About (10S,15R)-19-methyl-13-[4-(1,2,4-triazol-1-yl)butanoyl]-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

(10S,15R)-19-methyl-13-[4-(1,2,4-triazol-1-yl)butanoyl]-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 164634664) has the molecular formula C30H36N6O5 and a molecular weight of 560.66 g/mol. Its IUPAC name is (10S,15R)-19-methyl-13-[4-(1,2,4-triazol-1-yl)butanoyl]-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(10S,15R)-19-methyl-13-[4-(1,2,4-triazol-1-yl)butanoyl]-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 CID164634664
Molecular FormulaC30H36N6O5
Molecular Weight560.66 g/mol
Exact Mass560.27
IUPAC Name(10S,15R)-19-methyl-13-[4-(1,2,4-triazol-1-yl)butanoyl]-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)CCCn3cncn3)CC[C@@H]2OCc2cccc(c2)Oc2cccc(c2)CCC1=O
InChIInChI=1S/C30H36N6O5/c1-34-18-28(37)33-26-17-35(30(39)9-4-13-36-21-31-20-32-36)14-12-27(26)40-19-23-6-3-8-25(16-23)41-24-7-2-5-22(15-24)10-11-29(34)38/h2-3,5-8,15-16,20-21,26-27H,4,9-14,17-19H2,1H3,(H,33,37)/t26-,27+/m1/s1
InChIKeyVDZHHPFYJUKSQH-SXOMAYOGSA-N
XLogP2.56
TPSA118.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
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,15R)-19-methyl-13-[4-(1,2,4-triazol-1-yl)butanoyl]-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 (10S,15R)-19-methyl-13-[4-(1,2,4-triazol-1-yl)butanoyl]-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 (10S,15R)-19-methyl-13-[4-(1,2,4-triazol-1-yl)butanoyl]-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 164634664) is (10S,15R)-19-methyl-13-[4-(1,2,4-triazol-1-yl)butanoyl]-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 (10S,15R)-19-methyl-13-[4-(1,2,4-triazol-1-yl)butanoyl]-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 (10S,15R)-19-methyl-13-[4-(1,2,4-triazol-1-yl)butanoyl]-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)CCCn3cncn3)CC[C@@H]2OCc2cccc(c2)Oc2cccc(c2)CCC1=O.
What is the InChIKey of (10S,15R)-19-methyl-13-[4-(1,2,4-triazol-1-yl)butanoyl]-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 VDZHHPFYJUKSQH-SXOMAYOGSA-N. The full InChI is InChI=1S/C30H36N6O5/c1-34-18-28(37)33-26-17-35(30(39)9-4-13-36-21-31-20-32-36)14-12-27(26)40-19-23-6-3-8-25(16-23)41-24-7-2-5-22(15-24)10-11-29(34)38/h2-3,5-8,15-16,20-21,26-27H,4,9-14,17-19H2,1H3,(H,33,37)/t26-,27+/m1/s1.
What are the key properties of (10S,15R)-19-methyl-13-[4-(1,2,4-triazol-1-yl)butanoyl]-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?
(10S,15R)-19-methyl-13-[4-(1,2,4-triazol-1-yl)butanoyl]-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 560.66 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,15R)-19-methyl-13-[4-(1,2,4-triazol-1-yl)butanoyl]-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 164634664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).