(4S,18S)-18-benzyl-14-[2-[(2S)-5-oxopyrrolidin-2-yl]acetyl]-4-propan-2-yl-6,20-dithia-3,10,14,17,22,23-hexazatricyclo[17.2.1.15,8]tricosa-1(21),5(23),7,19(22)-tetraene-2,9,16-trione

C31H37N7O5S2 — CID 138382143

About (4S,18S)-18-benzyl-14-[2-[(2S)-5-oxopyrrolidin-2-yl]acetyl]-4-propan-2-yl-6,20-dithia-3,10,14,17,22,23-hexazatricyclo[17.2.1.15,8]tricosa-1(21),5(23),7,19(22)-tetraene-2,9,16-trione

(4S,18S)-18-benzyl-14-[2-[(2S)-5-oxopyrrolidin-2-yl]acetyl]-4-propan-2-yl-6,20-dithia-3,10,14,17,22,23-hexazatricyclo[17.2.1.15,8]tricosa-1(21),5(23),7,19(22)-tetraene-2,9,16-trione (PubChem CID 138382143) has the molecular formula C31H37N7O5S2 and a molecular weight of 651.82 g/mol. Its IUPAC name is (4S,18S)-18-benzyl-14-[2-[(2S)-5-oxopyrrolidin-2-yl]acetyl]-4-propan-2-yl-6,20-dithia-3,10,14,17,22,23-hexazatricyclo[17.2.1.15,8]tricosa-1(21),5(23),7,19(22)-tetraene-2,9,16-trione.

Molecular Properties

• Compound Name: (4S,18S)-18-benzyl-14-[2-[(2S)-5-oxopyrrolidin-2-yl]acetyl]-4-propan-2-yl-6,20-dithia-3,10,14,17,22,23-hexazatricyclo[17.2.1.15,8]tricosa-1(21),5(23),7,19(22)-tetraene-2,9,16-trione
• PubChem CID: 138382143
• Molecular Formula: C31H37N7O5S2
• Molecular Weight: 651.82 g/mol
• Exact Mass: 651.23
• IUPAC Name: (4S,18S)-18-benzyl-14-[2-[(2S)-5-oxopyrrolidin-2-yl]acetyl]-4-propan-2-yl-6,20-dithia-3,10,14,17,22,23-hexazatricyclo[17.2.1.15,8]tricosa-1(21),5(23),7,19(22)-tetraene-2,9,16-trione
• SMILES: CC(C)[C@@H]1NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)CN(C(=O)C[C@@H]2CCC(=O)N2)CCCNC(=O)c2csc1n2
• InChI: InChI=1S/C31H37N7O5S2/c1-18(2)27-31-36-22(16-45-31)28(42)32-11-6-12-38(26(41)14-20-9-10-24(39)33-20)15-25(40)34-21(13-19-7-4-3-5-8-19)30-35-23(17-44-30)29(43)37-27/h3-5,7-8,16-18,20-21,27H,6,9-15H2,1-2H3,(H,32,42)(H,33,39)(H,34,40)(H,37,43)/t20-,21-,27-/m0/s1
• InChIKey: KAYQBXUTLCAGRM-IZVMNLJQSA-N
• XLogP: 2.76
• TPSA: 162.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.82
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4S,18S)-18-benzyl-14-[2-[(2S)-5-oxopyrrolidin-2-yl]acetyl]-4-propan-2-yl-6,20-dithia-3,10,14,17,22,23-hexazatricyclo[17.2.1.15,8]tricosa-1(21),5(23),7,19(22)-tetraene-2,9,16-trione?

The IUPAC name of (4S,18S)-18-benzyl-14-[2-[(2S)-5-oxopyrrolidin-2-yl]acetyl]-4-propan-2-yl-6,20-dithia-3,10,14,17,22,23-hexazatricyclo[17.2.1.15,8]tricosa-1(21),5(23),7,19(22)-tetraene-2,9,16-trione (CID 138382143) is (4S,18S)-18-benzyl-14-[2-[(2S)-5-oxopyrrolidin-2-yl]acetyl]-4-propan-2-yl-6,20-dithia-3,10,14,17,22,23-hexazatricyclo[17.2.1.15,8]tricosa-1(21),5(23),7,19(22)-tetraene-2,9,16-trione.

What is the SMILES notation for (4S,18S)-18-benzyl-14-[2-[(2S)-5-oxopyrrolidin-2-yl]acetyl]-4-propan-2-yl-6,20-dithia-3,10,14,17,22,23-hexazatricyclo[17.2.1.15,8]tricosa-1(21),5(23),7,19(22)-tetraene-2,9,16-trione?

The canonical SMILES for (4S,18S)-18-benzyl-14-[2-[(2S)-5-oxopyrrolidin-2-yl]acetyl]-4-propan-2-yl-6,20-dithia-3,10,14,17,22,23-hexazatricyclo[17.2.1.15,8]tricosa-1(21),5(23),7,19(22)-tetraene-2,9,16-trione is CC(C)[C@@H]1NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)CN(C(=O)C[C@@H]2CCC(=O)N2)CCCNC(=O)c2csc1n2.

What is the InChIKey of (4S,18S)-18-benzyl-14-[2-[(2S)-5-oxopyrrolidin-2-yl]acetyl]-4-propan-2-yl-6,20-dithia-3,10,14,17,22,23-hexazatricyclo[17.2.1.15,8]tricosa-1(21),5(23),7,19(22)-tetraene-2,9,16-trione?

The InChIKey is KAYQBXUTLCAGRM-IZVMNLJQSA-N. The full InChI is InChI=1S/C31H37N7O5S2/c1-18(2)27-31-36-22(16-45-31)28(42)32-11-6-12-38(26(41)14-20-9-10-24(39)33-20)15-25(40)34-21(13-19-7-4-3-5-8-19)30-35-23(17-44-30)29(43)37-27/h3-5,7-8,16-18,20-21,27H,6,9-15H2,1-2H3,(H,32,42)(H,33,39)(H,34,40)(H,37,43)/t20-,21-,27-/m0/s1.

What are the key properties of (4S,18S)-18-benzyl-14-[2-[(2S)-5-oxopyrrolidin-2-yl]acetyl]-4-propan-2-yl-6,20-dithia-3,10,14,17,22,23-hexazatricyclo[17.2.1.15,8]tricosa-1(21),5(23),7,19(22)-tetraene-2,9,16-trione?

(4S,18S)-18-benzyl-14-[2-[(2S)-5-oxopyrrolidin-2-yl]acetyl]-4-propan-2-yl-6,20-dithia-3,10,14,17,22,23-hexazatricyclo[17.2.1.15,8]tricosa-1(21),5(23),7,19(22)-tetraene-2,9,16-trione has a molecular weight of 651.82 g/mol, XLogP of 2.76, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,18S)-18-benzyl-14-[2-[(2S)-5-oxopyrrolidin-2-yl]acetyl]-4-propan-2-yl-6,20-dithia-3,10,14,17,22,23-hexazatricyclo[17.2.1.15,8]tricosa-1(21),5(23),7,19(22)-tetraene-2,9,16-trione is sourced from PubChem (CID 138382143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).