(4S,19S)-19-benzyl-13-[2-(2,4-dioxopyrimidin-1-yl)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

C33H38N8O7S — CID 139598730

About (4S,19S)-19-benzyl-13-[2-(2,4-dioxopyrimidin-1-yl)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-(2,4-dioxopyrimidin-1-yl)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 139598730) has the molecular formula C33H38N8O7S and a molecular weight of 690.78 g/mol. Its IUPAC name is (4S,19S)-19-benzyl-13-[2-(2,4-dioxopyrimidin-1-yl)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-(2,4-dioxopyrimidin-1-yl)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: 139598730
• Molecular Formula: C33H38N8O7S
• Molecular Weight: 690.78 g/mol
• Exact Mass: 690.26
• IUPAC Name: (4S,19S)-19-benzyl-13-[2-(2,4-dioxopyrimidin-1-yl)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: Cc1oc2nc1C(=O)N[C@@H](C(C)C)c1nc(cs1)C(=O)NCCN(C(=O)Cn1ccc(=O)[nH]c1=O)CCCC(=O)N[C@H]2Cc1ccccc1
• InChI: InChI=1S/C33H38N8O7S/c1-19(2)27-32-36-23(18-49-32)29(45)34-12-15-40(26(44)17-41-14-11-25(43)37-33(41)47)13-7-10-24(42)35-22(16-21-8-5-4-6-9-21)31-39-28(20(3)48-31)30(46)38-27/h4-6,8-9,11,14,18-19,22,27H,7,10,12-13,15-17H2,1-3H3,(H,34,45)(H,35,42)(H,38,46)(H,37,43,47)/t22-,27-/m0/s1
• InChIKey: IZSQHFNRYZAVEZ-CUNXSJBXSA-N
• XLogP: 1.87
• TPSA: 201.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.78
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (4S,19S)-19-benzyl-13-[2-(2,4-dioxopyrimidin-1-yl)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-(2,4-dioxopyrimidin-1-yl)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 139598730) is (4S,19S)-19-benzyl-13-[2-(2,4-dioxopyrimidin-1-yl)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-(2,4-dioxopyrimidin-1-yl)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-(2,4-dioxopyrimidin-1-yl)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 Cc1oc2nc1C(=O)N[C@@H](C(C)C)c1nc(cs1)C(=O)NCCN(C(=O)Cn1ccc(=O)[nH]c1=O)CCCC(=O)N[C@H]2Cc1ccccc1.

What is the InChIKey of (4S,19S)-19-benzyl-13-[2-(2,4-dioxopyrimidin-1-yl)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 IZSQHFNRYZAVEZ-CUNXSJBXSA-N. The full InChI is InChI=1S/C33H38N8O7S/c1-19(2)27-32-36-23(18-49-32)29(45)34-12-15-40(26(44)17-41-14-11-25(43)37-33(41)47)13-7-10-24(42)35-22(16-21-8-5-4-6-9-21)31-39-28(20(3)48-31)30(46)38-27/h4-6,8-9,11,14,18-19,22,27H,7,10,12-13,15-17H2,1-3H3,(H,34,45)(H,35,42)(H,38,46)(H,37,43,47)/t22-,27-/m0/s1.

What are the key properties of (4S,19S)-19-benzyl-13-[2-(2,4-dioxopyrimidin-1-yl)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-(2,4-dioxopyrimidin-1-yl)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 690.78 g/mol, XLogP of 1.87, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,19S)-19-benzyl-13-[2-(2,4-dioxopyrimidin-1-yl)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 139598730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).