(4S,20S)-4-benzyl-14-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-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

C34H41N7O5S2 — CID 138809062

About (4S,20S)-4-benzyl-14-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-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

(4S,20S)-4-benzyl-14-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-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 (PubChem CID 138809062) has the molecular formula C34H41N7O5S2 and a molecular weight of 691.88 g/mol. Its IUPAC name is (4S,20S)-4-benzyl-14-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-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.

Molecular Properties

• Compound Name: (4S,20S)-4-benzyl-14-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-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
• PubChem CID: 138809062
• Molecular Formula: C34H41N7O5S2
• Molecular Weight: 691.88 g/mol
• Exact Mass: 691.26
• IUPAC Name: (4S,20S)-4-benzyl-14-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-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
• SMILES: Cc1noc(C)c1C(=O)N1CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc(n2)[C@H](CC(C)C)NC(=O)CCC1
• InChI: InChI=1S/C34H41N7O5S2/c1-20(2)16-24-32-39-27(19-48-32)31(44)37-25(17-23-10-6-5-7-11-23)33-38-26(18-47-33)30(43)35-13-9-15-41(14-8-12-28(42)36-24)34(45)29-21(3)40-46-22(29)4/h5-7,10-11,18-20,24-25H,8-9,12-17H2,1-4H3,(H,35,43)(H,36,42)(H,37,44)/t24-,25-/m0/s1
• InChIKey: VECVAVURELNAAH-DQEYMECFSA-N
• XLogP: 5.18
• TPSA: 159.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.88
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (4S,20S)-4-benzyl-14-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-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?

The IUPAC name of (4S,20S)-4-benzyl-14-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-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 (CID 138809062) is (4S,20S)-4-benzyl-14-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-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.

What is the SMILES notation for (4S,20S)-4-benzyl-14-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-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?

The canonical SMILES for (4S,20S)-4-benzyl-14-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-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 is Cc1noc(C)c1C(=O)N1CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc(n2)[C@H](CC(C)C)NC(=O)CCC1.

What is the InChIKey of (4S,20S)-4-benzyl-14-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-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?

The InChIKey is VECVAVURELNAAH-DQEYMECFSA-N. The full InChI is InChI=1S/C34H41N7O5S2/c1-20(2)16-24-32-39-27(19-48-32)31(44)37-25(17-23-10-6-5-7-11-23)33-38-26(18-47-33)30(43)35-13-9-15-41(14-8-12-28(42)36-24)34(45)29-21(3)40-46-22(29)4/h5-7,10-11,18-20,24-25H,8-9,12-17H2,1-4H3,(H,35,43)(H,36,42)(H,37,44)/t24-,25-/m0/s1.

What are the key properties of (4S,20S)-4-benzyl-14-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-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?

(4S,20S)-4-benzyl-14-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-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 has a molecular weight of 691.88 g/mol, XLogP of 5.18, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,20S)-4-benzyl-14-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-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 is sourced from PubChem (CID 138809062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).