(4S)-14-(2-aminoacetyl)-4-benzyl-20-(2-methylpropyl)-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraene-2,9,18-trione;hydrochloride

C30H40ClN7O4S2 — CID 154921689

About (4S)-14-(2-aminoacetyl)-4-benzyl-20-(2-methylpropyl)-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraene-2,9,18-trione;hydrochloride

(4S)-14-(2-aminoacetyl)-4-benzyl-20-(2-methylpropyl)-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraene-2,9,18-trione;hydrochloride (PubChem CID 154921689) has the molecular formula C30H40ClN7O4S2 and a molecular weight of 662.28 g/mol. Its IUPAC name is (4S)-14-(2-aminoacetyl)-4-benzyl-20-(2-methylpropyl)-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraene-2,9,18-trione;hydrochloride.

Molecular Properties

• Compound Name: (4S)-14-(2-aminoacetyl)-4-benzyl-20-(2-methylpropyl)-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraene-2,9,18-trione;hydrochloride
• PubChem CID: 154921689
• Molecular Formula: C30H40ClN7O4S2
• Molecular Weight: 662.28 g/mol
• Exact Mass: 661.23
• IUPAC Name: (4S)-14-(2-aminoacetyl)-4-benzyl-20-(2-methylpropyl)-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraene-2,9,18-trione;hydrochloride
• SMILES: CC(C)CC1NC(=O)CCCN(C(=O)CN)CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2.Cl
• InChI: InChI=1S/C30H39N7O4S2.ClH/c1-19(2)14-21-29-36-24(18-43-29)28(41)34-22(15-20-8-4-3-5-9-20)30-35-23(17-42-30)27(40)32-11-7-13-37(26(39)16-31)12-6-10-25(38)33-21;/h3-5,8-9,17-19,21-22H,6-7,10-16,31H2,1-2H3,(H,32,40)(H,33,38)(H,34,41);1H/t21?,22-;/m0./s1
• InChIKey: PDAQWHLZOCQVSN-DZSUWJOWSA-N
• XLogP: 3.64
• TPSA: 159.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.28
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4S)-14-(2-aminoacetyl)-4-benzyl-20-(2-methylpropyl)-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraene-2,9,18-trione;hydrochloride?

The IUPAC name of (4S)-14-(2-aminoacetyl)-4-benzyl-20-(2-methylpropyl)-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraene-2,9,18-trione;hydrochloride (CID 154921689) is (4S)-14-(2-aminoacetyl)-4-benzyl-20-(2-methylpropyl)-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraene-2,9,18-trione;hydrochloride.

What is the SMILES notation for (4S)-14-(2-aminoacetyl)-4-benzyl-20-(2-methylpropyl)-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraene-2,9,18-trione;hydrochloride?

The canonical SMILES for (4S)-14-(2-aminoacetyl)-4-benzyl-20-(2-methylpropyl)-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraene-2,9,18-trione;hydrochloride is CC(C)CC1NC(=O)CCCN(C(=O)CN)CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2.Cl.

What is the InChIKey of (4S)-14-(2-aminoacetyl)-4-benzyl-20-(2-methylpropyl)-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraene-2,9,18-trione;hydrochloride?

The InChIKey is PDAQWHLZOCQVSN-DZSUWJOWSA-N. The full InChI is InChI=1S/C30H39N7O4S2.ClH/c1-19(2)14-21-29-36-24(18-43-29)28(41)34-22(15-20-8-4-3-5-9-20)30-35-23(17-42-30)27(40)32-11-7-13-37(26(39)16-31)12-6-10-25(38)33-21;/h3-5,8-9,17-19,21-22H,6-7,10-16,31H2,1-2H3,(H,32,40)(H,33,38)(H,34,41);1H/t21?,22-;/m0./s1.

What are the key properties of (4S)-14-(2-aminoacetyl)-4-benzyl-20-(2-methylpropyl)-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraene-2,9,18-trione;hydrochloride?

(4S)-14-(2-aminoacetyl)-4-benzyl-20-(2-methylpropyl)-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraene-2,9,18-trione;hydrochloride has a molecular weight of 662.28 g/mol, XLogP of 3.64, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-14-(2-aminoacetyl)-4-benzyl-20-(2-methylpropyl)-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraene-2,9,18-trione;hydrochloride is sourced from PubChem (CID 154921689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).