(4S,20S)-4-benzyl-14-[(3S)-4-methylmorpholine-3-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

C34H45N7O5S2 — CID 138379998

About (4S,20S)-4-benzyl-14-[(3S)-4-methylmorpholine-3-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-[(3S)-4-methylmorpholine-3-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 138379998) has the molecular formula C34H45N7O5S2 and a molecular weight of 695.91 g/mol. Its IUPAC name is (4S,20S)-4-benzyl-14-[(3S)-4-methylmorpholine-3-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-[(3S)-4-methylmorpholine-3-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: 138379998
• Molecular Formula: C34H45N7O5S2
• Molecular Weight: 695.91 g/mol
• Exact Mass: 695.29
• IUPAC Name: (4S,20S)-4-benzyl-14-[(3S)-4-methylmorpholine-3-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: CC(C)C[C@@H]1NC(=O)CCCN(C(=O)[C@@H]2COCCN2C)CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2
• InChI: InChI=1S/C34H45N7O5S2/c1-22(2)17-24-32-39-27(21-48-32)31(44)37-25(18-23-9-5-4-6-10-23)33-38-26(20-47-33)30(43)35-12-8-14-41(13-7-11-29(42)36-24)34(45)28-19-46-16-15-40(28)3/h4-6,9-10,20-22,24-25,28H,7-8,11-19H2,1-3H3,(H,35,43)(H,36,42)(H,37,44)/t24-,25-,28-/m0/s1
• InChIKey: ZUGVNCYWKOYANK-VBOOUTDYSA-N
• XLogP: 3.59
• TPSA: 145.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• 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-14-[(3S)-4-methylmorpholine-3-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-[(3S)-4-methylmorpholine-3-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 138379998) is (4S,20S)-4-benzyl-14-[(3S)-4-methylmorpholine-3-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-[(3S)-4-methylmorpholine-3-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-[(3S)-4-methylmorpholine-3-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 CC(C)C[C@@H]1NC(=O)CCCN(C(=O)[C@@H]2COCCN2C)CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2.

What is the InChIKey of (4S,20S)-4-benzyl-14-[(3S)-4-methylmorpholine-3-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 ZUGVNCYWKOYANK-VBOOUTDYSA-N. The full InChI is InChI=1S/C34H45N7O5S2/c1-22(2)17-24-32-39-27(21-48-32)31(44)37-25(18-23-9-5-4-6-10-23)33-38-26(20-47-33)30(43)35-12-8-14-41(13-7-11-29(42)36-24)34(45)28-19-46-16-15-40(28)3/h4-6,9-10,20-22,24-25,28H,7-8,11-19H2,1-3H3,(H,35,43)(H,36,42)(H,37,44)/t24-,25-,28-/m0/s1.

What are the key properties of (4S,20S)-4-benzyl-14-[(3S)-4-methylmorpholine-3-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-[(3S)-4-methylmorpholine-3-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 695.91 g/mol, XLogP of 3.59, 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-[(3S)-4-methylmorpholine-3-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 138379998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).