5-[(4S,20S)-4-benzyl-20-(2-methylpropyl)-2,9,18-trioxo-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraene-14-carbonyl]pyrazine-2-carboxamide

C34H39N9O5S2 — CID 138379106

About 5-[(4S,20S)-4-benzyl-20-(2-methylpropyl)-2,9,18-trioxo-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraene-14-carbonyl]pyrazine-2-carboxamide

5-[(4S,20S)-4-benzyl-20-(2-methylpropyl)-2,9,18-trioxo-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraene-14-carbonyl]pyrazine-2-carboxamide (PubChem CID 138379106) has the molecular formula C34H39N9O5S2 and a molecular weight of 717.88 g/mol. Its IUPAC name is 5-[(4S,20S)-4-benzyl-20-(2-methylpropyl)-2,9,18-trioxo-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraene-14-carbonyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(4S,20S)-4-benzyl-20-(2-methylpropyl)-2,9,18-trioxo-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraene-14-carbonyl]pyrazine-2-carboxamide
• PubChem CID: 138379106
• Molecular Formula: C34H39N9O5S2
• Molecular Weight: 717.88 g/mol
• Exact Mass: 717.25
• IUPAC Name: 5-[(4S,20S)-4-benzyl-20-(2-methylpropyl)-2,9,18-trioxo-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraene-14-carbonyl]pyrazine-2-carboxamide
• SMILES: CC(C)C[C@@H]1NC(=O)CCCN(C(=O)c2cnc(C(N)=O)cn2)CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2
• InChI: InChI=1S/C34H39N9O5S2/c1-20(2)14-22-32-42-27(19-50-32)31(47)40-23(15-21-8-4-3-5-9-21)33-41-26(18-49-33)30(46)36-11-7-13-43(12-6-10-28(44)39-22)34(48)25-17-37-24(16-38-25)29(35)45/h3-5,8-9,16-20,22-23H,6-7,10-15H2,1-2H3,(H2,35,45)(H,36,46)(H,39,44)(H,40,47)/t22-,23-/m0/s1
• InChIKey: JZJPUOJRFLINOT-GOTSBHOMSA-N
• XLogP: 3.46
• TPSA: 202.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.88
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[(4S,20S)-4-benzyl-20-(2-methylpropyl)-2,9,18-trioxo-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraene-14-carbonyl]pyrazine-2-carboxamide?

The IUPAC name of 5-[(4S,20S)-4-benzyl-20-(2-methylpropyl)-2,9,18-trioxo-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraene-14-carbonyl]pyrazine-2-carboxamide (CID 138379106) is 5-[(4S,20S)-4-benzyl-20-(2-methylpropyl)-2,9,18-trioxo-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraene-14-carbonyl]pyrazine-2-carboxamide.

What is the SMILES notation for 5-[(4S,20S)-4-benzyl-20-(2-methylpropyl)-2,9,18-trioxo-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraene-14-carbonyl]pyrazine-2-carboxamide?

The canonical SMILES for 5-[(4S,20S)-4-benzyl-20-(2-methylpropyl)-2,9,18-trioxo-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraene-14-carbonyl]pyrazine-2-carboxamide is CC(C)C[C@@H]1NC(=O)CCCN(C(=O)c2cnc(C(N)=O)cn2)CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2.

What is the InChIKey of 5-[(4S,20S)-4-benzyl-20-(2-methylpropyl)-2,9,18-trioxo-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraene-14-carbonyl]pyrazine-2-carboxamide?

The InChIKey is JZJPUOJRFLINOT-GOTSBHOMSA-N. The full InChI is InChI=1S/C34H39N9O5S2/c1-20(2)14-22-32-42-27(19-50-32)31(47)40-23(15-21-8-4-3-5-9-21)33-41-26(18-49-33)30(46)36-11-7-13-43(12-6-10-28(44)39-22)34(48)25-17-37-24(16-38-25)29(35)45/h3-5,8-9,16-20,22-23H,6-7,10-15H2,1-2H3,(H2,35,45)(H,36,46)(H,39,44)(H,40,47)/t22-,23-/m0/s1.

What are the key properties of 5-[(4S,20S)-4-benzyl-20-(2-methylpropyl)-2,9,18-trioxo-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraene-14-carbonyl]pyrazine-2-carboxamide?

5-[(4S,20S)-4-benzyl-20-(2-methylpropyl)-2,9,18-trioxo-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraene-14-carbonyl]pyrazine-2-carboxamide has a molecular weight of 717.88 g/mol, XLogP of 3.46, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4S,20S)-4-benzyl-20-(2-methylpropyl)-2,9,18-trioxo-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraene-14-carbonyl]pyrazine-2-carboxamide is sourced from PubChem (CID 138379106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).