(4S)-14-[(2S)-2-aminobutanoyl]-18-benzyl-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;hydrochloride

C29H38ClN7O4S2 — CID 154922058

About (4S)-14-[(2S)-2-aminobutanoyl]-18-benzyl-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;hydrochloride

(4S)-14-[(2S)-2-aminobutanoyl]-18-benzyl-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;hydrochloride (PubChem CID 154922058) has the molecular formula C29H38ClN7O4S2 and a molecular weight of 648.26 g/mol. Its IUPAC name is (4S)-14-[(2S)-2-aminobutanoyl]-18-benzyl-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;hydrochloride.

Molecular Properties

• Compound Name: (4S)-14-[(2S)-2-aminobutanoyl]-18-benzyl-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;hydrochloride
• PubChem CID: 154922058
• Molecular Formula: C29H38ClN7O4S2
• Molecular Weight: 648.26 g/mol
• Exact Mass: 647.21
• IUPAC Name: (4S)-14-[(2S)-2-aminobutanoyl]-18-benzyl-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;hydrochloride
• SMILES: CC[C@H](N)C(=O)N1CCCNC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)c2csc(n2)C(Cc2ccccc2)NC(=O)C1.Cl
• InChI: InChI=1S/C29H37N7O4S2.ClH/c1-4-19(30)29(40)36-12-8-11-31-25(38)21-15-42-28(34-21)24(17(2)3)35-26(39)22-16-41-27(33-22)20(32-23(37)14-36)13-18-9-6-5-7-10-18;/h5-7,9-10,15-17,19-20,24H,4,8,11-14,30H2,1-3H3,(H,31,38)(H,32,37)(H,35,39);1H/t19-,20?,24-;/m0./s1
• InChIKey: ZBUYIQBMFKHUEM-OICISDGESA-N
• XLogP: 3.25
• TPSA: 159.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.26
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4S)-14-[(2S)-2-aminobutanoyl]-18-benzyl-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;hydrochloride?

The IUPAC name of (4S)-14-[(2S)-2-aminobutanoyl]-18-benzyl-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;hydrochloride (CID 154922058) is (4S)-14-[(2S)-2-aminobutanoyl]-18-benzyl-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;hydrochloride.

What is the SMILES notation for (4S)-14-[(2S)-2-aminobutanoyl]-18-benzyl-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;hydrochloride?

The canonical SMILES for (4S)-14-[(2S)-2-aminobutanoyl]-18-benzyl-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;hydrochloride is CC[C@H](N)C(=O)N1CCCNC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)c2csc(n2)C(Cc2ccccc2)NC(=O)C1.Cl.

What is the InChIKey of (4S)-14-[(2S)-2-aminobutanoyl]-18-benzyl-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;hydrochloride?

The InChIKey is ZBUYIQBMFKHUEM-OICISDGESA-N. The full InChI is InChI=1S/C29H37N7O4S2.ClH/c1-4-19(30)29(40)36-12-8-11-31-25(38)21-15-42-28(34-21)24(17(2)3)35-26(39)22-16-41-27(33-22)20(32-23(37)14-36)13-18-9-6-5-7-10-18;/h5-7,9-10,15-17,19-20,24H,4,8,11-14,30H2,1-3H3,(H,31,38)(H,32,37)(H,35,39);1H/t19-,20?,24-;/m0./s1.

What are the key properties of (4S)-14-[(2S)-2-aminobutanoyl]-18-benzyl-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;hydrochloride?

(4S)-14-[(2S)-2-aminobutanoyl]-18-benzyl-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;hydrochloride has a molecular weight of 648.26 g/mol, XLogP of 3.25, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-14-[(2S)-2-aminobutanoyl]-18-benzyl-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;hydrochloride is sourced from PubChem (CID 154922058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).