(4S,18S)-18-benzyl-14-(3-methylbutyl)-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

C30H40N6O3S2 — CID 138810487

About (4S,18S)-18-benzyl-14-(3-methylbutyl)-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-(3-methylbutyl)-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 138810487) has the molecular formula C30H40N6O3S2 and a molecular weight of 596.82 g/mol. Its IUPAC name is (4S,18S)-18-benzyl-14-(3-methylbutyl)-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-(3-methylbutyl)-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: 138810487
• Molecular Formula: C30H40N6O3S2
• Molecular Weight: 596.82 g/mol
• Exact Mass: 596.26
• IUPAC Name: (4S,18S)-18-benzyl-14-(3-methylbutyl)-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)CCN1CCCNC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)C1
• InChI: InChI=1S/C30H40N6O3S2/c1-19(2)11-14-36-13-8-12-31-27(38)23-17-41-30(34-23)26(20(3)4)35-28(39)24-18-40-29(33-24)22(32-25(37)16-36)15-21-9-6-5-7-10-21/h5-7,9-10,17-20,22,26H,8,11-16H2,1-4H3,(H,31,38)(H,32,37)(H,35,39)/t22-,26-/m0/s1
• InChIKey: ZDTSJOUPMDNIDG-NVQXNPDNSA-N
• XLogP: 4.61
• TPSA: 116.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.82
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4S,18S)-18-benzyl-14-(3-methylbutyl)-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-(3-methylbutyl)-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 138810487) is (4S,18S)-18-benzyl-14-(3-methylbutyl)-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-(3-methylbutyl)-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-(3-methylbutyl)-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)CCN1CCCNC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)C1.

What is the InChIKey of (4S,18S)-18-benzyl-14-(3-methylbutyl)-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 ZDTSJOUPMDNIDG-NVQXNPDNSA-N. The full InChI is InChI=1S/C30H40N6O3S2/c1-19(2)11-14-36-13-8-12-31-27(38)23-17-41-30(34-23)26(20(3)4)35-28(39)24-18-40-29(33-24)22(32-25(37)16-36)15-21-9-6-5-7-10-21/h5-7,9-10,17-20,22,26H,8,11-16H2,1-4H3,(H,31,38)(H,32,37)(H,35,39)/t22-,26-/m0/s1.

What are the key properties of (4S,18S)-18-benzyl-14-(3-methylbutyl)-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-(3-methylbutyl)-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 596.82 g/mol, XLogP of 4.61, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,18S)-18-benzyl-14-(3-methylbutyl)-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 138810487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).