(4S,20S)-14-[(2S,3S)-2-amino-3-methylpentanoyl]-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

C34H48ClN7O4S2 — CID 171149501

About (4S,20S)-14-[(2S,3S)-2-amino-3-methylpentanoyl]-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,20S)-14-[(2S,3S)-2-amino-3-methylpentanoyl]-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 171149501) has the molecular formula C34H48ClN7O4S2 and a molecular weight of 718.39 g/mol. Its IUPAC name is (4S,20S)-14-[(2S,3S)-2-amino-3-methylpentanoyl]-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,20S)-14-[(2S,3S)-2-amino-3-methylpentanoyl]-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: 171149501
• Molecular Formula: C34H48ClN7O4S2
• Molecular Weight: 718.39 g/mol
• Exact Mass: 717.29
• IUPAC Name: (4S,20S)-14-[(2S,3S)-2-amino-3-methylpentanoyl]-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@H](C)[C@H](N)C(=O)N1CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc(n2)[C@H](CC(C)C)NC(=O)CCC1.Cl
• InChI: InChI=1S/C34H47N7O4S2.ClH/c1-5-22(4)29(35)34(45)41-15-9-13-28(42)37-24(17-21(2)3)32-40-27(20-47-32)31(44)38-25(18-23-11-7-6-8-12-23)33-39-26(19-46-33)30(43)36-14-10-16-41;/h6-8,11-12,19-22,24-25,29H,5,9-10,13-18,35H2,1-4H3,(H,36,43)(H,37,42)(H,38,44);1H/t22-,24-,25-,29-;/m0./s1
• InChIKey: KAWKEHAGPJRUCV-QAHANNCQSA-N
• XLogP: 5.05
• TPSA: 159.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.39
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4S,20S)-14-[(2S,3S)-2-amino-3-methylpentanoyl]-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,20S)-14-[(2S,3S)-2-amino-3-methylpentanoyl]-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 171149501) is (4S,20S)-14-[(2S,3S)-2-amino-3-methylpentanoyl]-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,20S)-14-[(2S,3S)-2-amino-3-methylpentanoyl]-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,20S)-14-[(2S,3S)-2-amino-3-methylpentanoyl]-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@H](C)[C@H](N)C(=O)N1CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc(n2)[C@H](CC(C)C)NC(=O)CCC1.Cl.

What is the InChIKey of (4S,20S)-14-[(2S,3S)-2-amino-3-methylpentanoyl]-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 KAWKEHAGPJRUCV-QAHANNCQSA-N. The full InChI is InChI=1S/C34H47N7O4S2.ClH/c1-5-22(4)29(35)34(45)41-15-9-13-28(42)37-24(17-21(2)3)32-40-27(20-47-32)31(44)38-25(18-23-11-7-6-8-12-23)33-39-26(19-46-33)30(43)36-14-10-16-41;/h6-8,11-12,19-22,24-25,29H,5,9-10,13-18,35H2,1-4H3,(H,36,43)(H,37,42)(H,38,44);1H/t22-,24-,25-,29-;/m0./s1.

What are the key properties of (4S,20S)-14-[(2S,3S)-2-amino-3-methylpentanoyl]-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,20S)-14-[(2S,3S)-2-amino-3-methylpentanoyl]-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 718.39 g/mol, XLogP of 5.05, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,20S)-14-[(2S,3S)-2-amino-3-methylpentanoyl]-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 171149501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).