(4S,17S)-17-benzyl-4-(2-methylpropyl)-13-(3-pyrazol-1-ylpropanoyl)-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

C31H36N8O5S — CID 137343796

About (4S,17S)-17-benzyl-4-(2-methylpropyl)-13-(3-pyrazol-1-ylpropanoyl)-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-4-(2-methylpropyl)-13-(3-pyrazol-1-ylpropanoyl)-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 137343796) has the molecular formula C31H36N8O5S and a molecular weight of 632.75 g/mol. Its IUPAC name is (4S,17S)-17-benzyl-4-(2-methylpropyl)-13-(3-pyrazol-1-ylpropanoyl)-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-4-(2-methylpropyl)-13-(3-pyrazol-1-ylpropanoyl)-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: 137343796
• Molecular Formula: C31H36N8O5S
• Molecular Weight: 632.75 g/mol
• Exact Mass: 632.25
• IUPAC Name: (4S,17S)-17-benzyl-4-(2-methylpropyl)-13-(3-pyrazol-1-ylpropanoyl)-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: CC(C)C[C@@H]1NC(=O)c2coc(n2)[C@H](Cc2ccccc2)NC(=O)CN(C(=O)CCn2cccn2)CCNC(=O)c2csc1n2
• InChI: InChI=1S/C31H36N8O5S/c1-20(2)15-23-31-37-25(19-45-31)28(42)32-11-14-38(27(41)9-13-39-12-6-10-33-39)17-26(40)34-22(16-21-7-4-3-5-8-21)30-36-24(18-44-30)29(43)35-23/h3-8,10,12,18-20,22-23H,9,11,13-17H2,1-2H3,(H,32,42)(H,34,40)(H,35,43)/t22-,23-/m0/s1
• InChIKey: MQHJSOHMGLWWOS-GOTSBHOMSA-N
• XLogP: 2.91
• TPSA: 164.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.75
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (4S,17S)-17-benzyl-4-(2-methylpropyl)-13-(3-pyrazol-1-ylpropanoyl)-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-4-(2-methylpropyl)-13-(3-pyrazol-1-ylpropanoyl)-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 137343796) is (4S,17S)-17-benzyl-4-(2-methylpropyl)-13-(3-pyrazol-1-ylpropanoyl)-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-4-(2-methylpropyl)-13-(3-pyrazol-1-ylpropanoyl)-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-4-(2-methylpropyl)-13-(3-pyrazol-1-ylpropanoyl)-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 CC(C)C[C@@H]1NC(=O)c2coc(n2)[C@H](Cc2ccccc2)NC(=O)CN(C(=O)CCn2cccn2)CCNC(=O)c2csc1n2.

What is the InChIKey of (4S,17S)-17-benzyl-4-(2-methylpropyl)-13-(3-pyrazol-1-ylpropanoyl)-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 MQHJSOHMGLWWOS-GOTSBHOMSA-N. The full InChI is InChI=1S/C31H36N8O5S/c1-20(2)15-23-31-37-25(19-45-31)28(42)32-11-14-38(27(41)9-13-39-12-6-10-33-39)17-26(40)34-22(16-21-7-4-3-5-8-21)30-36-24(18-44-30)29(43)35-23/h3-8,10,12,18-20,22-23H,9,11,13-17H2,1-2H3,(H,32,42)(H,34,40)(H,35,43)/t22-,23-/m0/s1.

What are the key properties of (4S,17S)-17-benzyl-4-(2-methylpropyl)-13-(3-pyrazol-1-ylpropanoyl)-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-4-(2-methylpropyl)-13-(3-pyrazol-1-ylpropanoyl)-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 632.75 g/mol, XLogP of 2.91, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,17S)-17-benzyl-4-(2-methylpropyl)-13-(3-pyrazol-1-ylpropanoyl)-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 137343796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).