(4S,17S)-17-benzyl-13-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-4-(2-methylpropyl)-19-oxa-6-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

C31H35N7O6S — CID 137340608

About (4S,17S)-17-benzyl-13-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-4-(2-methylpropyl)-19-oxa-6-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)-17-benzyl-13-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-4-(2-methylpropyl)-19-oxa-6-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 137340608) has the molecular formula C31H35N7O6S and a molecular weight of 633.73 g/mol. Its IUPAC name is (4S,17S)-17-benzyl-13-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-4-(2-methylpropyl)-19-oxa-6-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)-17-benzyl-13-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-4-(2-methylpropyl)-19-oxa-6-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: 137340608
• Molecular Formula: C31H35N7O6S
• Molecular Weight: 633.73 g/mol
• Exact Mass: 633.24
• IUPAC Name: (4S,17S)-17-benzyl-13-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-4-(2-methylpropyl)-19-oxa-6-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(C)c(C(=O)N2CCNC(=O)c3csc(n3)[C@H](CC(C)C)NC(=O)c3coc(n3)[C@H](Cc3ccccc3)NC(=O)C2)o1
• InChI: InChI=1S/C31H35N7O6S/c1-17(2)12-22-30-37-24(16-45-30)27(40)32-10-11-38(31(42)26-18(3)33-19(4)44-26)14-25(39)34-21(13-20-8-6-5-7-9-20)29-36-23(15-43-29)28(41)35-22/h5-9,15-17,21-22H,10-14H2,1-4H3,(H,32,40)(H,34,39)(H,35,41)/t21-,22-/m0/s1
• InChIKey: SRTLRHINOPIUFH-VXKWHMMOSA-N
• XLogP: 3.54
• TPSA: 172.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.73
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (4S,17S)-17-benzyl-13-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-4-(2-methylpropyl)-19-oxa-6-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)-17-benzyl-13-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-4-(2-methylpropyl)-19-oxa-6-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 137340608) is (4S,17S)-17-benzyl-13-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-4-(2-methylpropyl)-19-oxa-6-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)-17-benzyl-13-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-4-(2-methylpropyl)-19-oxa-6-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)-17-benzyl-13-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-4-(2-methylpropyl)-19-oxa-6-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(C)c(C(=O)N2CCNC(=O)c3csc(n3)[C@H](CC(C)C)NC(=O)c3coc(n3)[C@H](Cc3ccccc3)NC(=O)C2)o1.

What is the InChIKey of (4S,17S)-17-benzyl-13-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-4-(2-methylpropyl)-19-oxa-6-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 SRTLRHINOPIUFH-VXKWHMMOSA-N. The full InChI is InChI=1S/C31H35N7O6S/c1-17(2)12-22-30-37-24(16-45-30)27(40)32-10-11-38(31(42)26-18(3)33-19(4)44-26)14-25(39)34-21(13-20-8-6-5-7-9-20)29-36-23(15-43-29)28(41)35-22/h5-9,15-17,21-22H,10-14H2,1-4H3,(H,32,40)(H,34,39)(H,35,41)/t21-,22-/m0/s1.

What are the key properties of (4S,17S)-17-benzyl-13-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-4-(2-methylpropyl)-19-oxa-6-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)-17-benzyl-13-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-4-(2-methylpropyl)-19-oxa-6-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 633.73 g/mol, XLogP of 3.54, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,17S)-17-benzyl-13-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-4-(2-methylpropyl)-19-oxa-6-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 137340608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).