(4S,18S)-18-benzyl-14-[(2S)-2-(methylamino)propanoyl]-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 171149495

About (4S,18S)-18-benzyl-14-[(2S)-2-(methylamino)propanoyl]-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,18S)-18-benzyl-14-[(2S)-2-(methylamino)propanoyl]-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 171149495) has the molecular formula C29H38ClN7O4S2 and a molecular weight of 648.26 g/mol. Its IUPAC name is (4S,18S)-18-benzyl-14-[(2S)-2-(methylamino)propanoyl]-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,18S)-18-benzyl-14-[(2S)-2-(methylamino)propanoyl]-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: 171149495
• Molecular Formula: C29H38ClN7O4S2
• Molecular Weight: 648.26 g/mol
• Exact Mass: 647.21
• IUPAC Name: (4S,18S)-18-benzyl-14-[(2S)-2-(methylamino)propanoyl]-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: CN[C@@H](C)C(=O)N1CCCNC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)C1.Cl
• InChI: InChI=1S/C29H37N7O4S2.ClH/c1-17(2)24-28-34-21(15-42-28)25(38)31-11-8-12-36(29(40)18(3)30-4)14-23(37)32-20(13-19-9-6-5-7-10-19)27-33-22(16-41-27)26(39)35-24;/h5-7,9-10,15-18,20,24,30H,8,11-14H2,1-4H3,(H,31,38)(H,32,37)(H,35,39);1H/t18-,20-,24-;/m0./s1
• InChIKey: XKTXLFSFKYBUIW-VXYIJGMPSA-N
• XLogP: 3.12
• TPSA: 145.42 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	3.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4S,18S)-18-benzyl-14-[(2S)-2-(methylamino)propanoyl]-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,18S)-18-benzyl-14-[(2S)-2-(methylamino)propanoyl]-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 171149495) is (4S,18S)-18-benzyl-14-[(2S)-2-(methylamino)propanoyl]-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,18S)-18-benzyl-14-[(2S)-2-(methylamino)propanoyl]-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,18S)-18-benzyl-14-[(2S)-2-(methylamino)propanoyl]-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 CN[C@@H](C)C(=O)N1CCCNC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)C1.Cl.

What is the InChIKey of (4S,18S)-18-benzyl-14-[(2S)-2-(methylamino)propanoyl]-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 XKTXLFSFKYBUIW-VXYIJGMPSA-N. The full InChI is InChI=1S/C29H37N7O4S2.ClH/c1-17(2)24-28-34-21(15-42-28)25(38)31-11-8-12-36(29(40)18(3)30-4)14-23(37)32-20(13-19-9-6-5-7-10-19)27-33-22(16-41-27)26(39)35-24;/h5-7,9-10,15-18,20,24,30H,8,11-14H2,1-4H3,(H,31,38)(H,32,37)(H,35,39);1H/t18-,20-,24-;/m0./s1.

What are the key properties of (4S,18S)-18-benzyl-14-[(2S)-2-(methylamino)propanoyl]-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,18S)-18-benzyl-14-[(2S)-2-(methylamino)propanoyl]-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 3.12, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,18S)-18-benzyl-14-[(2S)-2-(methylamino)propanoyl]-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 171149495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).