(4S,17S)-4-benzyl-13-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-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

C30H33N7O5S2 — CID 138387366

About (4S,17S)-4-benzyl-13-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-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-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-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 138387366) has the molecular formula C30H33N7O5S2 and a molecular weight of 635.77 g/mol. Its IUPAC name is (4S,17S)-4-benzyl-13-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-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-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-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: 138387366
• Molecular Formula: C30H33N7O5S2
• Molecular Weight: 635.77 g/mol
• Exact Mass: 635.20
• IUPAC Name: (4S,17S)-4-benzyl-13-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-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: Cc1nc(CC(=O)N2CCNC(=O)c3coc(n3)[C@H](Cc3ccccc3)NC(=O)c3csc(n3)[C@H](C(C)C)NC(=O)C2)cs1
• InChI: InChI=1S/C30H33N7O5S2/c1-17(2)26-30-35-23(16-44-30)28(41)33-21(11-19-7-5-4-6-8-19)29-34-22(14-42-29)27(40)31-9-10-37(13-24(38)36-26)25(39)12-20-15-43-18(3)32-20/h4-8,14-17,21,26H,9-13H2,1-3H3,(H,31,40)(H,33,41)(H,36,38)/t21-,26-/m0/s1
• InChIKey: GCZQBOJJMMSPAP-LVXARBLLSA-N
• XLogP: 3.24
• TPSA: 159.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.77
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-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-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-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-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 138387366) is (4S,17S)-4-benzyl-13-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-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-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-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-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-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 Cc1nc(CC(=O)N2CCNC(=O)c3coc(n3)[C@H](Cc3ccccc3)NC(=O)c3csc(n3)[C@H](C(C)C)NC(=O)C2)cs1.

What is the InChIKey of (4S,17S)-4-benzyl-13-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-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 GCZQBOJJMMSPAP-LVXARBLLSA-N. The full InChI is InChI=1S/C30H33N7O5S2/c1-17(2)26-30-35-23(16-44-30)28(41)33-21(11-19-7-5-4-6-8-19)29-34-22(14-42-29)27(40)31-9-10-37(13-24(38)36-26)25(39)12-20-15-43-18(3)32-20/h4-8,14-17,21,26H,9-13H2,1-3H3,(H,31,40)(H,33,41)(H,36,38)/t21-,26-/m0/s1.

What are the key properties of (4S,17S)-4-benzyl-13-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-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-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-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 635.77 g/mol, XLogP of 3.24, 5 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-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-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 138387366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).