(4S)-18-benzyl-4-propan-2-yl-14-[(2R)-pyrrolidine-2-carbonyl]-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;hydrochloride

C30H38ClN7O4S2 — CID 154923436

About (4S)-18-benzyl-4-propan-2-yl-14-[(2R)-pyrrolidine-2-carbonyl]-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;hydrochloride

(4S)-18-benzyl-4-propan-2-yl-14-[(2R)-pyrrolidine-2-carbonyl]-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;hydrochloride (PubChem CID 154923436) has the molecular formula C30H38ClN7O4S2 and a molecular weight of 660.27 g/mol. Its IUPAC name is (4S)-18-benzyl-4-propan-2-yl-14-[(2R)-pyrrolidine-2-carbonyl]-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;hydrochloride.

Molecular Properties

• Compound Name: (4S)-18-benzyl-4-propan-2-yl-14-[(2R)-pyrrolidine-2-carbonyl]-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;hydrochloride
• PubChem CID: 154923436
• Molecular Formula: C30H38ClN7O4S2
• Molecular Weight: 660.27 g/mol
• Exact Mass: 659.21
• IUPAC Name: (4S)-18-benzyl-4-propan-2-yl-14-[(2R)-pyrrolidine-2-carbonyl]-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;hydrochloride
• SMILES: CC(C)[C@@H]1NC(=O)c2csc(n2)C(Cc2ccccc2)NC(=O)CN(C(=O)[C@H]2CCCN2)CCCNC(=O)c2csc1n2.Cl
• InChI: InChI=1S/C30H37N7O4S2.ClH/c1-18(2)25-29-35-22(16-43-29)26(39)32-12-7-13-37(30(41)20-10-6-11-31-20)15-24(38)33-21(14-19-8-4-3-5-9-19)28-34-23(17-42-28)27(40)36-25;/h3-5,8-9,16-18,20-21,25,31H,6-7,10-15H2,1-2H3,(H,32,39)(H,33,38)(H,36,40);1H/t20-,21?,25+;/m1./s1
• InChIKey: IFXJUFWHGDBSQZ-HDXSQIHQSA-N
• XLogP: 3.26
• TPSA: 145.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.27
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4S)-18-benzyl-4-propan-2-yl-14-[(2R)-pyrrolidine-2-carbonyl]-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;hydrochloride?

The IUPAC name of (4S)-18-benzyl-4-propan-2-yl-14-[(2R)-pyrrolidine-2-carbonyl]-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;hydrochloride (CID 154923436) is (4S)-18-benzyl-4-propan-2-yl-14-[(2R)-pyrrolidine-2-carbonyl]-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;hydrochloride.

What is the SMILES notation for (4S)-18-benzyl-4-propan-2-yl-14-[(2R)-pyrrolidine-2-carbonyl]-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;hydrochloride?

The canonical SMILES for (4S)-18-benzyl-4-propan-2-yl-14-[(2R)-pyrrolidine-2-carbonyl]-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;hydrochloride is CC(C)[C@@H]1NC(=O)c2csc(n2)C(Cc2ccccc2)NC(=O)CN(C(=O)[C@H]2CCCN2)CCCNC(=O)c2csc1n2.Cl.

What is the InChIKey of (4S)-18-benzyl-4-propan-2-yl-14-[(2R)-pyrrolidine-2-carbonyl]-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;hydrochloride?

The InChIKey is IFXJUFWHGDBSQZ-HDXSQIHQSA-N. The full InChI is InChI=1S/C30H37N7O4S2.ClH/c1-18(2)25-29-35-22(16-43-29)26(39)32-12-7-13-37(30(41)20-10-6-11-31-20)15-24(38)33-21(14-19-8-4-3-5-9-19)28-34-23(17-42-28)27(40)36-25;/h3-5,8-9,16-18,20-21,25,31H,6-7,10-15H2,1-2H3,(H,32,39)(H,33,38)(H,36,40);1H/t20-,21?,25+;/m1./s1.

What are the key properties of (4S)-18-benzyl-4-propan-2-yl-14-[(2R)-pyrrolidine-2-carbonyl]-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;hydrochloride?

(4S)-18-benzyl-4-propan-2-yl-14-[(2R)-pyrrolidine-2-carbonyl]-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;hydrochloride has a molecular weight of 660.27 g/mol, XLogP of 3.26, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-18-benzyl-4-propan-2-yl-14-[(2R)-pyrrolidine-2-carbonyl]-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;hydrochloride is sourced from PubChem (CID 154923436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).