(19S)-19-benzyl-22-methyl-13-[(2S,5S)-5-methylpyrrolidine-2-carbonyl]-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;hydrochloride

C₃₃H₄₄ClN₇O₅S — CID 154922414

About (19S)-19-benzyl-22-methyl-13-[(2S,5S)-5-methylpyrrolidine-2-carbonyl]-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;hydrochloride

(19S)-19-benzyl-22-methyl-13-[(2S,5S)-5-methylpyrrolidine-2-carbonyl]-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;hydrochloride (PubChem CID 154922414) has the molecular formula C₃₃H₄₄ClN₇O₅S and a molecular weight of 686.28 g/mol. Its IUPAC name is (19S)-19-benzyl-22-methyl-13-[(2S,5S)-5-methylpyrrolidine-2-carbonyl]-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;hydrochloride.

Molecular Properties

• Compound Name: (19S)-19-benzyl-22-methyl-13-[(2S,5S)-5-methylpyrrolidine-2-carbonyl]-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;hydrochloride
• PubChem CID: 154922414
• Molecular Formula: C₃₃H₄₄ClN₇O₅S
• Molecular Weight: 686.28 g/mol
• Exact Mass: 685.28
• IUPAC Name: (19S)-19-benzyl-22-methyl-13-[(2S,5S)-5-methylpyrrolidine-2-carbonyl]-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;hydrochloride
• SMILES: Cc1oc2nc1C(=O)NC(C(C)C)c1nc(cs1)C(=O)NCCN(C(=O)[C@@H]1CC[C@H](C)N1)CCCC(=O)N[C@H]2Cc1ccccc1.Cl
• InChI: InChI=1S/C33H43N7O5S.ClH/c1-19(2)27-32-37-25(18-46-32)29(42)34-14-16-40(33(44)23-13-12-20(3)35-23)15-8-11-26(41)36-24(17-22-9-6-5-7-10-22)31-39-28(21(4)45-31)30(43)38-27;/h5-7,9-10,18-20,23-24,27,35H,8,11-17H2,1-4H3,(H,34,42)(H,36,41)(H,38,43);1H/t20-,23-,24-,27?;/m0./s1
• InChIKey: VJNNKOIEGKEFII-HRERDPKASA-N
• XLogP: 3.88
• TPSA: 158.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	686.28
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (19S)-19-benzyl-22-methyl-13-[(2S,5S)-5-methylpyrrolidine-2-carbonyl]-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;hydrochloride?

The IUPAC name of (19S)-19-benzyl-22-methyl-13-[(2S,5S)-5-methylpyrrolidine-2-carbonyl]-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;hydrochloride (CID 154922414) is (19S)-19-benzyl-22-methyl-13-[(2S,5S)-5-methylpyrrolidine-2-carbonyl]-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;hydrochloride.

What is the SMILES notation for (19S)-19-benzyl-22-methyl-13-[(2S,5S)-5-methylpyrrolidine-2-carbonyl]-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;hydrochloride?

The canonical SMILES for (19S)-19-benzyl-22-methyl-13-[(2S,5S)-5-methylpyrrolidine-2-carbonyl]-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;hydrochloride is Cc1oc2nc1C(=O)NC(C(C)C)c1nc(cs1)C(=O)NCCN(C(=O)[C@@H]1CC[C@H](C)N1)CCCC(=O)N[C@H]2Cc1ccccc1.Cl.

What is the InChIKey of (19S)-19-benzyl-22-methyl-13-[(2S,5S)-5-methylpyrrolidine-2-carbonyl]-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;hydrochloride?

The InChIKey is VJNNKOIEGKEFII-HRERDPKASA-N. The full InChI is InChI=1S/C33H43N7O5S.ClH/c1-19(2)27-32-37-25(18-46-32)29(42)34-14-16-40(33(44)23-13-12-20(3)35-23)15-8-11-26(41)36-24(17-22-9-6-5-7-10-22)31-39-28(21(4)45-31)30(43)38-27;/h5-7,9-10,18-20,23-24,27,35H,8,11-17H2,1-4H3,(H,34,42)(H,36,41)(H,38,43);1H/t20-,23-,24-,27?;/m0./s1.

What are the key properties of (19S)-19-benzyl-22-methyl-13-[(2S,5S)-5-methylpyrrolidine-2-carbonyl]-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;hydrochloride?

(19S)-19-benzyl-22-methyl-13-[(2S,5S)-5-methylpyrrolidine-2-carbonyl]-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;hydrochloride has a molecular weight of 686.28 g/mol, XLogP of 3.88, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (19S)-19-benzyl-22-methyl-13-[(2S,5S)-5-methylpyrrolidine-2-carbonyl]-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;hydrochloride is sourced from PubChem (CID 154922414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154922414 — identifiers, structure, computed properties (public domain)

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