(10S,15S)-13-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-19-(3-hydroxypropyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione

C32H38N4O7 — CID 131945146

About (10S,15S)-13-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-19-(3-hydroxypropyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione

(10S,15S)-13-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-19-(3-hydroxypropyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione (PubChem CID 131945146) has the molecular formula C32H38N4O7 and a molecular weight of 590.68 g/mol. Its IUPAC name is (10S,15S)-13-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-19-(3-hydroxypropyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione.

Molecular Properties

• Compound Name: (10S,15S)-13-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-19-(3-hydroxypropyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione
• PubChem CID: 131945146
• Molecular Formula: C32H38N4O7
• Molecular Weight: 590.68 g/mol
• Exact Mass: 590.27
• IUPAC Name: (10S,15S)-13-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-19-(3-hydroxypropyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione
• SMILES: Cc1noc(C)c1C(=O)N1CC[C@@H]2OCc3cccc(c3)Oc3ccc(cc3)CCC(=O)N(CCCO)CC(=O)N[C@H]2C1
• InChI: InChI=1S/C32H38N4O7/c1-21-31(22(2)43-34-21)32(40)36-15-13-28-27(18-36)33-29(38)19-35(14-4-16-37)30(39)12-9-23-7-10-25(11-8-23)42-26-6-3-5-24(17-26)20-41-28/h3,5-8,10-11,17,27-28,37H,4,9,12-16,18-20H2,1-2H3,(H,33,38)/t27-,28-/m0/s1
• InChIKey: IJQRQKKEVXWZFR-NSOVKSMOSA-N
• XLogP: 3.16
• TPSA: 134.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.68
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (10S,15S)-13-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-19-(3-hydroxypropyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione?

The IUPAC name of (10S,15S)-13-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-19-(3-hydroxypropyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione (CID 131945146) is (10S,15S)-13-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-19-(3-hydroxypropyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione.

What is the SMILES notation for (10S,15S)-13-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-19-(3-hydroxypropyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione?

The canonical SMILES for (10S,15S)-13-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-19-(3-hydroxypropyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione is Cc1noc(C)c1C(=O)N1CC[C@@H]2OCc3cccc(c3)Oc3ccc(cc3)CCC(=O)N(CCCO)CC(=O)N[C@H]2C1.

What is the InChIKey of (10S,15S)-13-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-19-(3-hydroxypropyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione?

The InChIKey is IJQRQKKEVXWZFR-NSOVKSMOSA-N. The full InChI is InChI=1S/C32H38N4O7/c1-21-31(22(2)43-34-21)32(40)36-15-13-28-27(18-36)33-29(38)19-35(14-4-16-37)30(39)12-9-23-7-10-25(11-8-23)42-26-6-3-5-24(17-26)20-41-28/h3,5-8,10-11,17,27-28,37H,4,9,12-16,18-20H2,1-2H3,(H,33,38)/t27-,28-/m0/s1.

What are the key properties of (10S,15S)-13-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-19-(3-hydroxypropyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione?

(10S,15S)-13-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-19-(3-hydroxypropyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione has a molecular weight of 590.68 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,15S)-13-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-19-(3-hydroxypropyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione is sourced from PubChem (CID 131945146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).