(10S,15S)-13-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]-2,9-dioxa-13,16,21,25-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione

C31H32N6O5S — CID 131918089

About (10S,15S)-13-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]-2,9-dioxa-13,16,21,25-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione

(10S,15S)-13-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]-2,9-dioxa-13,16,21,25-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione (PubChem CID 131918089) has the molecular formula C31H32N6O5S and a molecular weight of 600.70 g/mol. Its IUPAC name is (10S,15S)-13-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]-2,9-dioxa-13,16,21,25-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione.

Molecular Properties

• Compound Name: (10S,15S)-13-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]-2,9-dioxa-13,16,21,25-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione
• PubChem CID: 131918089
• Molecular Formula: C31H32N6O5S
• Molecular Weight: 600.70 g/mol
• Exact Mass: 600.22
• IUPAC Name: (10S,15S)-13-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]-2,9-dioxa-13,16,21,25-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione
• SMILES: Cc1ccc(-c2cc(C(=O)N3CC[C@@H]4OCc5cccc(c5)Oc5cncc(c5)C(=O)NCCCC(=O)N[C@H]4C3)n[nH]2)s1
• InChI: InChI=1S/C31H32N6O5S/c1-19-7-8-28(43-19)24-14-25(36-35-24)31(40)37-11-9-27-26(17-37)34-29(38)6-3-10-33-30(39)21-13-23(16-32-15-21)42-22-5-2-4-20(12-22)18-41-27/h2,4-5,7-8,12-16,26-27H,3,6,9-11,17-18H2,1H3,(H,33,39)(H,34,38)(H,35,36)/t26-,27-/m0/s1
• InChIKey: XMADYAHKZRFOIM-SVBPBHIXSA-N
• XLogP: 4.07
• TPSA: 138.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.70
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (10S,15S)-13-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]-2,9-dioxa-13,16,21,25-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione?

The IUPAC name of (10S,15S)-13-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]-2,9-dioxa-13,16,21,25-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione (CID 131918089) is (10S,15S)-13-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]-2,9-dioxa-13,16,21,25-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione.

What is the SMILES notation for (10S,15S)-13-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]-2,9-dioxa-13,16,21,25-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione?

The canonical SMILES for (10S,15S)-13-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]-2,9-dioxa-13,16,21,25-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione is Cc1ccc(-c2cc(C(=O)N3CC[C@@H]4OCc5cccc(c5)Oc5cncc(c5)C(=O)NCCCC(=O)N[C@H]4C3)n[nH]2)s1.

What is the InChIKey of (10S,15S)-13-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]-2,9-dioxa-13,16,21,25-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione?

The InChIKey is XMADYAHKZRFOIM-SVBPBHIXSA-N. The full InChI is InChI=1S/C31H32N6O5S/c1-19-7-8-28(43-19)24-14-25(36-35-24)31(40)37-11-9-27-26(17-37)34-29(38)6-3-10-33-30(39)21-13-23(16-32-15-21)42-22-5-2-4-20(12-22)18-41-27/h2,4-5,7-8,12-16,26-27H,3,6,9-11,17-18H2,1H3,(H,33,39)(H,34,38)(H,35,36)/t26-,27-/m0/s1.

What are the key properties of (10S,15S)-13-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]-2,9-dioxa-13,16,21,25-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione?

(10S,15S)-13-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]-2,9-dioxa-13,16,21,25-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione has a molecular weight of 600.70 g/mol, XLogP of 4.07, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,15S)-13-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]-2,9-dioxa-13,16,21,25-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione is sourced from PubChem (CID 131918089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).