(4S,19S)-19-benzyl-13-[2-[2-methoxyethyl(methyl)amino]acetyl]-22-methyl-4-propan-2-yl-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraene-2,9,17-trione

C33H45N7O6S — CID 138381779

About (4S,19S)-19-benzyl-13-[2-[2-methoxyethyl(methyl)amino]acetyl]-22-methyl-4-propan-2-yl-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraene-2,9,17-trione

(4S,19S)-19-benzyl-13-[2-[2-methoxyethyl(methyl)amino]acetyl]-22-methyl-4-propan-2-yl-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraene-2,9,17-trione (PubChem CID 138381779) has the molecular formula C33H45N7O6S and a molecular weight of 667.83 g/mol. Its IUPAC name is (4S,19S)-19-benzyl-13-[2-[2-methoxyethyl(methyl)amino]acetyl]-22-methyl-4-propan-2-yl-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraene-2,9,17-trione.

Molecular Properties

• Compound Name: (4S,19S)-19-benzyl-13-[2-[2-methoxyethyl(methyl)amino]acetyl]-22-methyl-4-propan-2-yl-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraene-2,9,17-trione
• PubChem CID: 138381779
• Molecular Formula: C33H45N7O6S
• Molecular Weight: 667.83 g/mol
• Exact Mass: 667.32
• IUPAC Name: (4S,19S)-19-benzyl-13-[2-[2-methoxyethyl(methyl)amino]acetyl]-22-methyl-4-propan-2-yl-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraene-2,9,17-trione
• SMILES: COCCN(C)CC(=O)N1CCCC(=O)N[C@@H](Cc2ccccc2)c2nc(c(C)o2)C(=O)N[C@@H](C(C)C)c2nc(cs2)C(=O)NCC1
• InChI: InChI=1S/C33H45N7O6S/c1-21(2)28-33-36-25(20-47-33)30(43)34-13-15-40(27(42)19-39(4)16-17-45-5)14-9-12-26(41)35-24(18-23-10-7-6-8-11-23)32-38-29(22(3)46-32)31(44)37-28/h6-8,10-11,20-21,24,28H,9,12-19H2,1-5H3,(H,34,43)(H,35,41)(H,37,44)/t24-,28-/m0/s1
• InChIKey: OAYIBDLVKPBYIV-CUBQBAPOSA-N
• XLogP: 2.90
• TPSA: 159.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.83
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (4S,19S)-19-benzyl-13-[2-[2-methoxyethyl(methyl)amino]acetyl]-22-methyl-4-propan-2-yl-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraene-2,9,17-trione?

The IUPAC name of (4S,19S)-19-benzyl-13-[2-[2-methoxyethyl(methyl)amino]acetyl]-22-methyl-4-propan-2-yl-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraene-2,9,17-trione (CID 138381779) is (4S,19S)-19-benzyl-13-[2-[2-methoxyethyl(methyl)amino]acetyl]-22-methyl-4-propan-2-yl-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraene-2,9,17-trione.

What is the SMILES notation for (4S,19S)-19-benzyl-13-[2-[2-methoxyethyl(methyl)amino]acetyl]-22-methyl-4-propan-2-yl-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraene-2,9,17-trione?

The canonical SMILES for (4S,19S)-19-benzyl-13-[2-[2-methoxyethyl(methyl)amino]acetyl]-22-methyl-4-propan-2-yl-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraene-2,9,17-trione is COCCN(C)CC(=O)N1CCCC(=O)N[C@@H](Cc2ccccc2)c2nc(c(C)o2)C(=O)N[C@@H](C(C)C)c2nc(cs2)C(=O)NCC1.

What is the InChIKey of (4S,19S)-19-benzyl-13-[2-[2-methoxyethyl(methyl)amino]acetyl]-22-methyl-4-propan-2-yl-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraene-2,9,17-trione?

The InChIKey is OAYIBDLVKPBYIV-CUBQBAPOSA-N. The full InChI is InChI=1S/C33H45N7O6S/c1-21(2)28-33-36-25(20-47-33)30(43)34-13-15-40(27(42)19-39(4)16-17-45-5)14-9-12-26(41)35-24(18-23-10-7-6-8-11-23)32-38-29(22(3)46-32)31(44)37-28/h6-8,10-11,20-21,24,28H,9,12-19H2,1-5H3,(H,34,43)(H,35,41)(H,37,44)/t24-,28-/m0/s1.

What are the key properties of (4S,19S)-19-benzyl-13-[2-[2-methoxyethyl(methyl)amino]acetyl]-22-methyl-4-propan-2-yl-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraene-2,9,17-trione?

(4S,19S)-19-benzyl-13-[2-[2-methoxyethyl(methyl)amino]acetyl]-22-methyl-4-propan-2-yl-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraene-2,9,17-trione has a molecular weight of 667.83 g/mol, XLogP of 2.90, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,19S)-19-benzyl-13-[2-[2-methoxyethyl(methyl)amino]acetyl]-22-methyl-4-propan-2-yl-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraene-2,9,17-trione is sourced from PubChem (CID 138381779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).