(4S,19S)-19-benzyl-22-methyl-4-propan-2-yl-13-[2-(tetrazol-1-yl)acetyl]-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

C30H36N10O5S — CID 138384506

About (4S,19S)-19-benzyl-22-methyl-4-propan-2-yl-13-[2-(tetrazol-1-yl)acetyl]-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-22-methyl-4-propan-2-yl-13-[2-(tetrazol-1-yl)acetyl]-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 138384506) has the molecular formula C30H36N10O5S and a molecular weight of 648.75 g/mol. Its IUPAC name is (4S,19S)-19-benzyl-22-methyl-4-propan-2-yl-13-[2-(tetrazol-1-yl)acetyl]-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-22-methyl-4-propan-2-yl-13-[2-(tetrazol-1-yl)acetyl]-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: 138384506
• Molecular Formula: C30H36N10O5S
• Molecular Weight: 648.75 g/mol
• Exact Mass: 648.26
• IUPAC Name: (4S,19S)-19-benzyl-22-methyl-4-propan-2-yl-13-[2-(tetrazol-1-yl)acetyl]-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)Cn1cnnn1)CCCC(=O)N[C@H]2Cc1ccccc1
• InChI: InChI=1S/C30H36N10O5S/c1-18(2)25-30-34-22(16-46-30)27(43)31-11-13-39(24(42)15-40-17-32-37-38-40)12-7-10-23(41)33-21(14-20-8-5-4-6-9-20)29-36-26(19(3)45-29)28(44)35-25/h4-6,8-9,16-18,21,25H,7,10-15H2,1-3H3,(H,31,43)(H,33,41)(H,35,44)/t21-,25-/m0/s1
• InChIKey: GDMLOWQPMJJTIH-OFVILXPXSA-N
• XLogP: 2.01
• TPSA: 190.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.75
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (4S,19S)-19-benzyl-22-methyl-4-propan-2-yl-13-[2-(tetrazol-1-yl)acetyl]-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-22-methyl-4-propan-2-yl-13-[2-(tetrazol-1-yl)acetyl]-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 138384506) is (4S,19S)-19-benzyl-22-methyl-4-propan-2-yl-13-[2-(tetrazol-1-yl)acetyl]-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-22-methyl-4-propan-2-yl-13-[2-(tetrazol-1-yl)acetyl]-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-22-methyl-4-propan-2-yl-13-[2-(tetrazol-1-yl)acetyl]-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)Cn1cnnn1)CCCC(=O)N[C@H]2Cc1ccccc1.

What is the InChIKey of (4S,19S)-19-benzyl-22-methyl-4-propan-2-yl-13-[2-(tetrazol-1-yl)acetyl]-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 GDMLOWQPMJJTIH-OFVILXPXSA-N. The full InChI is InChI=1S/C30H36N10O5S/c1-18(2)25-30-34-22(16-46-30)27(43)31-11-13-39(24(42)15-40-17-32-37-38-40)12-7-10-23(41)33-21(14-20-8-5-4-6-9-20)29-36-26(19(3)45-29)28(44)35-25/h4-6,8-9,16-18,21,25H,7,10-15H2,1-3H3,(H,31,43)(H,33,41)(H,35,44)/t21-,25-/m0/s1.

What are the key properties of (4S,19S)-19-benzyl-22-methyl-4-propan-2-yl-13-[2-(tetrazol-1-yl)acetyl]-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-22-methyl-4-propan-2-yl-13-[2-(tetrazol-1-yl)acetyl]-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 648.75 g/mol, XLogP of 2.01, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,19S)-19-benzyl-22-methyl-4-propan-2-yl-13-[2-(tetrazol-1-yl)acetyl]-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 138384506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).