S-[(E)-4-[(8S)-2-methylimino-6,9,13-trioxo-8-propan-2-yl-3,10,17-trioxa-7,14,19-triazabicyclo[14.2.1]nonadeca-1(18),16(19)-dien-11-yl]but-3-enyl] octanethioate

C29H44N4O7S — CID 88592287

About S-[(E)-4-[(8S)-2-methylimino-6,9,13-trioxo-8-propan-2-yl-3,10,17-trioxa-7,14,19-triazabicyclo[14.2.1]nonadeca-1(18),16(19)-dien-11-yl]but-3-enyl] octanethioate

S-[(E)-4-[(8S)-2-methylimino-6,9,13-trioxo-8-propan-2-yl-3,10,17-trioxa-7,14,19-triazabicyclo[14.2.1]nonadeca-1(18),16(19)-dien-11-yl]but-3-enyl] octanethioate (PubChem CID 88592287) has the molecular formula C29H44N4O7S and a molecular weight of 592.76 g/mol. Its IUPAC name is S-[(E)-4-[(8S)-2-methylimino-6,9,13-trioxo-8-propan-2-yl-3,10,17-trioxa-7,14,19-triazabicyclo[14.2.1]nonadeca-1(18),16(19)-dien-11-yl]but-3-enyl] octanethioate.

Molecular Properties

• Compound Name: S-[(E)-4-[(8S)-2-methylimino-6,9,13-trioxo-8-propan-2-yl-3,10,17-trioxa-7,14,19-triazabicyclo[14.2.1]nonadeca-1(18),16(19)-dien-11-yl]but-3-enyl] octanethioate
• PubChem CID: 88592287
• Molecular Formula: C29H44N4O7S
• Molecular Weight: 592.76 g/mol
• Exact Mass: 592.29
• IUPAC Name: S-[(E)-4-[(8S)-2-methylimino-6,9,13-trioxo-8-propan-2-yl-3,10,17-trioxa-7,14,19-triazabicyclo[14.2.1]nonadeca-1(18),16(19)-dien-11-yl]but-3-enyl] octanethioate
• SMILES: CCCCCCCC(=O)SCC/C=C/C1CC(=O)NCc2nc(co2)/C(=N\C)OCCC(=O)N[C@@H](C(C)C)C(=O)O1
• InChI: InChI=1S/C29H44N4O7S/c1-5-6-7-8-9-13-26(36)41-16-11-10-12-21-17-24(35)31-18-25-32-22(19-39-25)28(30-4)38-15-14-23(34)33-27(20(2)3)29(37)40-21/h10,12,19-21,27H,5-9,11,13-18H2,1-4H3,(H,31,35)(H,33,34)/b12-10+,30-28+/t21?,27-/m0/s1
• InChIKey: QPOMGCTWGZKDBB-QRAMIKHQSA-N
• XLogP: 4.10
• TPSA: 149.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.76
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[(E)-4-[(8S)-2-methylimino-6,9,13-trioxo-8-propan-2-yl-3,10,17-trioxa-7,14,19-triazabicyclo[14.2.1]nonadeca-1(18),16(19)-dien-11-yl]but-3-enyl] octanethioate?

The IUPAC name of S-[(E)-4-[(8S)-2-methylimino-6,9,13-trioxo-8-propan-2-yl-3,10,17-trioxa-7,14,19-triazabicyclo[14.2.1]nonadeca-1(18),16(19)-dien-11-yl]but-3-enyl] octanethioate (CID 88592287) is S-[(E)-4-[(8S)-2-methylimino-6,9,13-trioxo-8-propan-2-yl-3,10,17-trioxa-7,14,19-triazabicyclo[14.2.1]nonadeca-1(18),16(19)-dien-11-yl]but-3-enyl] octanethioate.

What is the SMILES notation for S-[(E)-4-[(8S)-2-methylimino-6,9,13-trioxo-8-propan-2-yl-3,10,17-trioxa-7,14,19-triazabicyclo[14.2.1]nonadeca-1(18),16(19)-dien-11-yl]but-3-enyl] octanethioate?

The canonical SMILES for S-[(E)-4-[(8S)-2-methylimino-6,9,13-trioxo-8-propan-2-yl-3,10,17-trioxa-7,14,19-triazabicyclo[14.2.1]nonadeca-1(18),16(19)-dien-11-yl]but-3-enyl] octanethioate is CCCCCCCC(=O)SCC/C=C/C1CC(=O)NCc2nc(co2)/C(=N\C)OCCC(=O)N[C@@H](C(C)C)C(=O)O1.

What is the InChIKey of S-[(E)-4-[(8S)-2-methylimino-6,9,13-trioxo-8-propan-2-yl-3,10,17-trioxa-7,14,19-triazabicyclo[14.2.1]nonadeca-1(18),16(19)-dien-11-yl]but-3-enyl] octanethioate?

The InChIKey is QPOMGCTWGZKDBB-QRAMIKHQSA-N. The full InChI is InChI=1S/C29H44N4O7S/c1-5-6-7-8-9-13-26(36)41-16-11-10-12-21-17-24(35)31-18-25-32-22(19-39-25)28(30-4)38-15-14-23(34)33-27(20(2)3)29(37)40-21/h10,12,19-21,27H,5-9,11,13-18H2,1-4H3,(H,31,35)(H,33,34)/b12-10+,30-28+/t21?,27-/m0/s1.

What are the key properties of S-[(E)-4-[(8S)-2-methylimino-6,9,13-trioxo-8-propan-2-yl-3,10,17-trioxa-7,14,19-triazabicyclo[14.2.1]nonadeca-1(18),16(19)-dien-11-yl]but-3-enyl] octanethioate?

S-[(E)-4-[(8S)-2-methylimino-6,9,13-trioxo-8-propan-2-yl-3,10,17-trioxa-7,14,19-triazabicyclo[14.2.1]nonadeca-1(18),16(19)-dien-11-yl]but-3-enyl] octanethioate has a molecular weight of 592.76 g/mol, XLogP of 4.10, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for S-[(E)-4-[(8S)-2-methylimino-6,9,13-trioxo-8-propan-2-yl-3,10,17-trioxa-7,14,19-triazabicyclo[14.2.1]nonadeca-1(18),16(19)-dien-11-yl]but-3-enyl] octanethioate is sourced from PubChem (CID 88592287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).