(4S,17S)-4-benzyl-13-[3-(2-ethylimidazol-1-yl)propanoyl]-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

C32H38N8O5S — CID 138806188

About (4S,17S)-4-benzyl-13-[3-(2-ethylimidazol-1-yl)propanoyl]-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-[3-(2-ethylimidazol-1-yl)propanoyl]-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 138806188) has the molecular formula C32H38N8O5S and a molecular weight of 646.77 g/mol. Its IUPAC name is (4S,17S)-4-benzyl-13-[3-(2-ethylimidazol-1-yl)propanoyl]-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-[3-(2-ethylimidazol-1-yl)propanoyl]-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: 138806188
• Molecular Formula: C32H38N8O5S
• Molecular Weight: 646.77 g/mol
• Exact Mass: 646.27
• IUPAC Name: (4S,17S)-4-benzyl-13-[3-(2-ethylimidazol-1-yl)propanoyl]-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: CCc1nccn1CCC(=O)N1CCNC(=O)c2coc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)C1
• InChI: InChI=1S/C32H38N8O5S/c1-4-25-33-11-14-39(25)13-10-27(42)40-15-12-34-29(43)23-18-45-31(36-23)22(16-21-8-6-5-7-9-21)35-30(44)24-19-46-32(37-24)28(20(2)3)38-26(41)17-40/h5-9,11,14,18-20,22,28H,4,10,12-13,15-17H2,1-3H3,(H,34,43)(H,35,44)(H,38,41)/t22-,28-/m0/s1
• InChIKey: FPUKEJFROSFCQF-DWACAAAGSA-N
• XLogP: 3.08
• TPSA: 164.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.77
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (4S,17S)-4-benzyl-13-[3-(2-ethylimidazol-1-yl)propanoyl]-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-[3-(2-ethylimidazol-1-yl)propanoyl]-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 138806188) is (4S,17S)-4-benzyl-13-[3-(2-ethylimidazol-1-yl)propanoyl]-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-[3-(2-ethylimidazol-1-yl)propanoyl]-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-[3-(2-ethylimidazol-1-yl)propanoyl]-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 CCc1nccn1CCC(=O)N1CCNC(=O)c2coc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)C1.

What is the InChIKey of (4S,17S)-4-benzyl-13-[3-(2-ethylimidazol-1-yl)propanoyl]-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 FPUKEJFROSFCQF-DWACAAAGSA-N. The full InChI is InChI=1S/C32H38N8O5S/c1-4-25-33-11-14-39(25)13-10-27(42)40-15-12-34-29(43)23-18-45-31(36-23)22(16-21-8-6-5-7-9-21)35-30(44)24-19-46-32(37-24)28(20(2)3)38-26(41)17-40/h5-9,11,14,18-20,22,28H,4,10,12-13,15-17H2,1-3H3,(H,34,43)(H,35,44)(H,38,41)/t22-,28-/m0/s1.

What are the key properties of (4S,17S)-4-benzyl-13-[3-(2-ethylimidazol-1-yl)propanoyl]-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-[3-(2-ethylimidazol-1-yl)propanoyl]-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 646.77 g/mol, XLogP of 3.08, 7 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-[3-(2-ethylimidazol-1-yl)propanoyl]-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 138806188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).