(4S,18S)-18-benzyl-14-[1-(2-methoxyethyl)piperidine-4-carbonyl]-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

C34H45N7O5S2 — CID 138378274

About (4S,18S)-18-benzyl-14-[1-(2-methoxyethyl)piperidine-4-carbonyl]-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-[1-(2-methoxyethyl)piperidine-4-carbonyl]-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 138378274) has the molecular formula C34H45N7O5S2 and a molecular weight of 695.91 g/mol. Its IUPAC name is (4S,18S)-18-benzyl-14-[1-(2-methoxyethyl)piperidine-4-carbonyl]-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-[1-(2-methoxyethyl)piperidine-4-carbonyl]-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: 138378274
• Molecular Formula: C34H45N7O5S2
• Molecular Weight: 695.91 g/mol
• Exact Mass: 695.29
• IUPAC Name: (4S,18S)-18-benzyl-14-[1-(2-methoxyethyl)piperidine-4-carbonyl]-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: COCCN1CCC(C(=O)N2CCCNC(=O)c3csc(n3)[C@H](C(C)C)NC(=O)c3csc(n3)[C@H](Cc3ccccc3)NC(=O)C2)CC1
• InChI: InChI=1S/C34H45N7O5S2/c1-22(2)29-33-38-26(20-48-33)30(43)35-12-7-13-41(34(45)24-10-14-40(15-11-24)16-17-46-3)19-28(42)36-25(18-23-8-5-4-6-9-23)32-37-27(21-47-32)31(44)39-29/h4-6,8-9,20-22,24-25,29H,7,10-19H2,1-3H3,(H,35,43)(H,36,42)(H,39,44)/t25-,29-/m0/s1
• InChIKey: ILKAPZCWSSCBAX-SVEHJYQDSA-N
• XLogP: 3.45
• TPSA: 145.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	695.91
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (4S,18S)-18-benzyl-14-[1-(2-methoxyethyl)piperidine-4-carbonyl]-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-[1-(2-methoxyethyl)piperidine-4-carbonyl]-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 138378274) is (4S,18S)-18-benzyl-14-[1-(2-methoxyethyl)piperidine-4-carbonyl]-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-[1-(2-methoxyethyl)piperidine-4-carbonyl]-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-[1-(2-methoxyethyl)piperidine-4-carbonyl]-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 COCCN1CCC(C(=O)N2CCCNC(=O)c3csc(n3)[C@H](C(C)C)NC(=O)c3csc(n3)[C@H](Cc3ccccc3)NC(=O)C2)CC1.

What is the InChIKey of (4S,18S)-18-benzyl-14-[1-(2-methoxyethyl)piperidine-4-carbonyl]-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 ILKAPZCWSSCBAX-SVEHJYQDSA-N. The full InChI is InChI=1S/C34H45N7O5S2/c1-22(2)29-33-38-26(20-48-33)30(43)35-12-7-13-41(34(45)24-10-14-40(15-11-24)16-17-46-3)19-28(42)36-25(18-23-8-5-4-6-9-23)32-37-27(21-47-32)31(44)39-29/h4-6,8-9,20-22,24-25,29H,7,10-19H2,1-3H3,(H,35,43)(H,36,42)(H,39,44)/t25-,29-/m0/s1.

What are the key properties of (4S,18S)-18-benzyl-14-[1-(2-methoxyethyl)piperidine-4-carbonyl]-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-[1-(2-methoxyethyl)piperidine-4-carbonyl]-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 695.91 g/mol, XLogP of 3.45, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,18S)-18-benzyl-14-[1-(2-methoxyethyl)piperidine-4-carbonyl]-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 138378274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).