(4S,20S)-4-benzyl-14-(3-ethoxypropanoyl)-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

C33H44N6O5S2 — CID 138385958

About (4S,20S)-4-benzyl-14-(3-ethoxypropanoyl)-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-ethoxypropanoyl)-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 138385958) has the molecular formula C33H44N6O5S2 and a molecular weight of 668.89 g/mol. Its IUPAC name is (4S,20S)-4-benzyl-14-(3-ethoxypropanoyl)-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-ethoxypropanoyl)-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: 138385958
• Molecular Formula: C33H44N6O5S2
• Molecular Weight: 668.89 g/mol
• Exact Mass: 668.28
• IUPAC Name: (4S,20S)-4-benzyl-14-(3-ethoxypropanoyl)-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: CCOCCC(=O)N1CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc(n2)[C@H](CC(C)C)NC(=O)CCC1
• InChI: InChI=1S/C33H44N6O5S2/c1-4-44-17-13-29(41)39-15-8-12-28(40)35-24(18-22(2)3)32-38-27(21-46-32)31(43)36-25(19-23-10-6-5-7-11-23)33-37-26(20-45-33)30(42)34-14-9-16-39/h5-7,10-11,20-22,24-25H,4,8-9,12-19H2,1-3H3,(H,34,42)(H,35,40)(H,36,43)/t24-,25-/m0/s1
• InChIKey: PITBEGGXUMORSC-DQEYMECFSA-N
• XLogP: 4.69
• TPSA: 142.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	668.89
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,20S)-4-benzyl-14-(3-ethoxypropanoyl)-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-ethoxypropanoyl)-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 138385958) is (4S,20S)-4-benzyl-14-(3-ethoxypropanoyl)-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-ethoxypropanoyl)-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-ethoxypropanoyl)-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 CCOCCC(=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-ethoxypropanoyl)-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 PITBEGGXUMORSC-DQEYMECFSA-N. The full InChI is InChI=1S/C33H44N6O5S2/c1-4-44-17-13-29(41)39-15-8-12-28(40)35-24(18-22(2)3)32-38-27(21-46-32)31(43)36-25(19-23-10-6-5-7-11-23)33-37-26(20-45-33)30(42)34-14-9-16-39/h5-7,10-11,20-22,24-25H,4,8-9,12-19H2,1-3H3,(H,34,42)(H,35,40)(H,36,43)/t24-,25-/m0/s1.

What are the key properties of (4S,20S)-4-benzyl-14-(3-ethoxypropanoyl)-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-ethoxypropanoyl)-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 668.89 g/mol, XLogP of 4.69, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,20S)-4-benzyl-14-(3-ethoxypropanoyl)-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 138385958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).