(4S,17S)-4-benzyl-13-(1-ethylpiperidine-4-carbonyl)-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione;formic acid

C33H43N7O7S — CID 154921804

About (4S,17S)-4-benzyl-13-(1-ethylpiperidine-4-carbonyl)-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione;formic acid

(4S,17S)-4-benzyl-13-(1-ethylpiperidine-4-carbonyl)-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione;formic acid (PubChem CID 154921804) has the molecular formula C33H43N7O7S and a molecular weight of 681.82 g/mol. Its IUPAC name is (4S,17S)-4-benzyl-13-(1-ethylpiperidine-4-carbonyl)-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione;formic acid.

Molecular Properties

• Compound Name: (4S,17S)-4-benzyl-13-(1-ethylpiperidine-4-carbonyl)-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione;formic acid
• PubChem CID: 154921804
• Molecular Formula: C33H43N7O7S
• Molecular Weight: 681.82 g/mol
• Exact Mass: 681.29
• IUPAC Name: (4S,17S)-4-benzyl-13-(1-ethylpiperidine-4-carbonyl)-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione;formic acid
• SMILES: CCN1CCC(C(=O)N2CCNC(=O)c3coc(n3)[C@H](Cc3ccccc3)NC(=O)c3csc(n3)[C@H](C(C)C)NC(=O)C2)CC1.O=CO
• InChI: InChI=1S/C32H41N7O5S.CH2O2/c1-4-38-13-10-22(11-14-38)32(43)39-15-12-33-28(41)24-18-44-30(35-24)23(16-21-8-6-5-7-9-21)34-29(42)25-19-45-31(36-25)27(20(2)3)37-26(40)17-39;2-1-3/h5-9,18-20,22-23,27H,4,10-17H2,1-3H3,(H,33,41)(H,34,42)(H,37,40);1H,(H,2,3)/t23-,27-;/m0./s1
• InChIKey: IYKXDAHASFREIL-QAVRJCAVSA-N
• XLogP: 2.66
• TPSA: 187.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	681.82
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,17S)-4-benzyl-13-(1-ethylpiperidine-4-carbonyl)-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione;formic acid?

The IUPAC name of (4S,17S)-4-benzyl-13-(1-ethylpiperidine-4-carbonyl)-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione;formic acid (CID 154921804) is (4S,17S)-4-benzyl-13-(1-ethylpiperidine-4-carbonyl)-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione;formic acid.

What is the SMILES notation for (4S,17S)-4-benzyl-13-(1-ethylpiperidine-4-carbonyl)-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione;formic acid?

The canonical SMILES for (4S,17S)-4-benzyl-13-(1-ethylpiperidine-4-carbonyl)-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione;formic acid is CCN1CCC(C(=O)N2CCNC(=O)c3coc(n3)[C@H](Cc3ccccc3)NC(=O)c3csc(n3)[C@H](C(C)C)NC(=O)C2)CC1.O=CO.

What is the InChIKey of (4S,17S)-4-benzyl-13-(1-ethylpiperidine-4-carbonyl)-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione;formic acid?

The InChIKey is IYKXDAHASFREIL-QAVRJCAVSA-N. The full InChI is InChI=1S/C32H41N7O5S.CH2O2/c1-4-38-13-10-22(11-14-38)32(43)39-15-12-33-28(41)24-18-44-30(35-24)23(16-21-8-6-5-7-9-21)34-29(42)25-19-45-31(36-25)27(20(2)3)37-26(40)17-39;2-1-3/h5-9,18-20,22-23,27H,4,10-17H2,1-3H3,(H,33,41)(H,34,42)(H,37,40);1H,(H,2,3)/t23-,27-;/m0./s1.

What are the key properties of (4S,17S)-4-benzyl-13-(1-ethylpiperidine-4-carbonyl)-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione;formic acid?

(4S,17S)-4-benzyl-13-(1-ethylpiperidine-4-carbonyl)-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione;formic acid has a molecular weight of 681.82 g/mol, XLogP of 2.66, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,17S)-4-benzyl-13-(1-ethylpiperidine-4-carbonyl)-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione;formic acid is sourced from PubChem (CID 154921804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).