(4S,20S)-4-benzyl-20-(2-methylpropyl)-14-(2-morpholin-4-ylacetyl)-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

C34H45N7O5S2 — CID 138380989

About (4S,20S)-4-benzyl-20-(2-methylpropyl)-14-(2-morpholin-4-ylacetyl)-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-20-(2-methylpropyl)-14-(2-morpholin-4-ylacetyl)-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 138380989) has the molecular formula C34H45N7O5S2 and a molecular weight of 695.91 g/mol. Its IUPAC name is (4S,20S)-4-benzyl-20-(2-methylpropyl)-14-(2-morpholin-4-ylacetyl)-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-20-(2-methylpropyl)-14-(2-morpholin-4-ylacetyl)-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: 138380989
• Molecular Formula: C34H45N7O5S2
• Molecular Weight: 695.91 g/mol
• Exact Mass: 695.29
• IUPAC Name: (4S,20S)-4-benzyl-20-(2-methylpropyl)-14-(2-morpholin-4-ylacetyl)-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: CC(C)C[C@@H]1NC(=O)CCCN(C(=O)CN2CCOCC2)CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2
• InChI: InChI=1S/C34H45N7O5S2/c1-23(2)18-25-33-39-28(22-48-33)32(45)37-26(19-24-8-4-3-5-9-24)34-38-27(21-47-34)31(44)35-11-7-13-41(12-6-10-29(42)36-25)30(43)20-40-14-16-46-17-15-40/h3-5,8-9,21-23,25-26H,6-7,10-20H2,1-2H3,(H,35,44)(H,36,42)(H,37,45)/t25-,26-/m0/s1
• InChIKey: OOHLPPYTSZPCOI-UIOOFZCWSA-N
• XLogP: 3.59
• TPSA: 145.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	695.91
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (4S,20S)-4-benzyl-20-(2-methylpropyl)-14-(2-morpholin-4-ylacetyl)-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-20-(2-methylpropyl)-14-(2-morpholin-4-ylacetyl)-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 138380989) is (4S,20S)-4-benzyl-20-(2-methylpropyl)-14-(2-morpholin-4-ylacetyl)-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-20-(2-methylpropyl)-14-(2-morpholin-4-ylacetyl)-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-20-(2-methylpropyl)-14-(2-morpholin-4-ylacetyl)-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 CC(C)C[C@@H]1NC(=O)CCCN(C(=O)CN2CCOCC2)CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2.

What is the InChIKey of (4S,20S)-4-benzyl-20-(2-methylpropyl)-14-(2-morpholin-4-ylacetyl)-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 OOHLPPYTSZPCOI-UIOOFZCWSA-N. The full InChI is InChI=1S/C34H45N7O5S2/c1-23(2)18-25-33-39-28(22-48-33)32(45)37-26(19-24-8-4-3-5-9-24)34-38-27(21-47-34)31(44)35-11-7-13-41(12-6-10-29(42)36-25)30(43)20-40-14-16-46-17-15-40/h3-5,8-9,21-23,25-26H,6-7,10-20H2,1-2H3,(H,35,44)(H,36,42)(H,37,45)/t25-,26-/m0/s1.

What are the key properties of (4S,20S)-4-benzyl-20-(2-methylpropyl)-14-(2-morpholin-4-ylacetyl)-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-20-(2-methylpropyl)-14-(2-morpholin-4-ylacetyl)-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 695.91 g/mol, XLogP of 3.59, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,20S)-4-benzyl-20-(2-methylpropyl)-14-(2-morpholin-4-ylacetyl)-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 138380989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).