(4S,17S)-4-benzyl-13-(4-chloro-1,3-dimethylpyrazole-5-carbonyl)-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione

C30H33ClN8O5S — CID 138381476

About (4S,17S)-4-benzyl-13-(4-chloro-1,3-dimethylpyrazole-5-carbonyl)-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione

(4S,17S)-4-benzyl-13-(4-chloro-1,3-dimethylpyrazole-5-carbonyl)-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione (PubChem CID 138381476) has the molecular formula C30H33ClN8O5S and a molecular weight of 653.17 g/mol. Its IUPAC name is (4S,17S)-4-benzyl-13-(4-chloro-1,3-dimethylpyrazole-5-carbonyl)-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione.

Molecular Properties

• Compound Name: (4S,17S)-4-benzyl-13-(4-chloro-1,3-dimethylpyrazole-5-carbonyl)-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione
• PubChem CID: 138381476
• Molecular Formula: C30H33ClN8O5S
• Molecular Weight: 653.17 g/mol
• Exact Mass: 652.20
• IUPAC Name: (4S,17S)-4-benzyl-13-(4-chloro-1,3-dimethylpyrazole-5-carbonyl)-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione
• SMILES: Cc1nn(C)c(C(=O)N2CCNC(=O)c3coc(n3)[C@H](Cc3ccccc3)NC(=O)c3csc(n3)[C@H](C(C)C)NC(=O)C2)c1Cl
• InChI: InChI=1S/C30H33ClN8O5S/c1-16(2)24-29-35-21(15-45-29)27(42)33-19(12-18-8-6-5-7-9-18)28-34-20(14-44-28)26(41)32-10-11-39(13-22(40)36-24)30(43)25-23(31)17(3)37-38(25)4/h5-9,14-16,19,24H,10-13H2,1-4H3,(H,32,41)(H,33,42)(H,36,40)/t19-,24-/m0/s1
• InChIKey: DSCUYFZVLNOXED-CYFREDJKSA-N
• XLogP: 3.24
• TPSA: 164.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.17
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (4S,17S)-4-benzyl-13-(4-chloro-1,3-dimethylpyrazole-5-carbonyl)-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione?

The IUPAC name of (4S,17S)-4-benzyl-13-(4-chloro-1,3-dimethylpyrazole-5-carbonyl)-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione (CID 138381476) is (4S,17S)-4-benzyl-13-(4-chloro-1,3-dimethylpyrazole-5-carbonyl)-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione.

What is the SMILES notation for (4S,17S)-4-benzyl-13-(4-chloro-1,3-dimethylpyrazole-5-carbonyl)-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione?

The canonical SMILES for (4S,17S)-4-benzyl-13-(4-chloro-1,3-dimethylpyrazole-5-carbonyl)-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione is Cc1nn(C)c(C(=O)N2CCNC(=O)c3coc(n3)[C@H](Cc3ccccc3)NC(=O)c3csc(n3)[C@H](C(C)C)NC(=O)C2)c1Cl.

What is the InChIKey of (4S,17S)-4-benzyl-13-(4-chloro-1,3-dimethylpyrazole-5-carbonyl)-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione?

The InChIKey is DSCUYFZVLNOXED-CYFREDJKSA-N. The full InChI is InChI=1S/C30H33ClN8O5S/c1-16(2)24-29-35-21(15-45-29)27(42)33-19(12-18-8-6-5-7-9-18)28-34-20(14-44-28)26(41)32-10-11-39(13-22(40)36-24)30(43)25-23(31)17(3)37-38(25)4/h5-9,14-16,19,24H,10-13H2,1-4H3,(H,32,41)(H,33,42)(H,36,40)/t19-,24-/m0/s1.

What are the key properties of (4S,17S)-4-benzyl-13-(4-chloro-1,3-dimethylpyrazole-5-carbonyl)-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione?

(4S,17S)-4-benzyl-13-(4-chloro-1,3-dimethylpyrazole-5-carbonyl)-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione has a molecular weight of 653.17 g/mol, XLogP of 3.24, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,17S)-4-benzyl-13-(4-chloro-1,3-dimethylpyrazole-5-carbonyl)-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione is sourced from PubChem (CID 138381476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).