N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-6-[[(2S)-2-(4-fluorophenyl)-1-methylcyclopropyl]amino]-1-oxohexan-2-yl]-4-phenylbenzamide

C33H38FN3O4S — CID 129125103

About N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-6-[[(2S)-2-(4-fluorophenyl)-1-methylcyclopropyl]amino]-1-oxohexan-2-yl]-4-phenylbenzamide

N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-6-[[(2S)-2-(4-fluorophenyl)-1-methylcyclopropyl]amino]-1-oxohexan-2-yl]-4-phenylbenzamide (PubChem CID 129125103) has the molecular formula C33H38FN3O4S and a molecular weight of 591.75 g/mol. Its IUPAC name is N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-6-[[(2S)-2-(4-fluorophenyl)-1-methylcyclopropyl]amino]-1-oxohexan-2-yl]-4-phenylbenzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-6-[[(2S)-2-(4-fluorophenyl)-1-methylcyclopropyl]amino]-1-oxohexan-2-yl]-4-phenylbenzamide
• PubChem CID: 129125103
• Molecular Formula: C33H38FN3O4S
• Molecular Weight: 591.75 g/mol
• Exact Mass: 591.26
• IUPAC Name: N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-6-[[(2S)-2-(4-fluorophenyl)-1-methylcyclopropyl]amino]-1-oxohexan-2-yl]-4-phenylbenzamide
• SMILES: CC1(NCCCC[C@H](NC(=O)c2ccc(-c3ccccc3)cc2)C(=O)N2CCS(=O)(=O)CC2)C[C@H]1c1ccc(F)cc1
• InChI: InChI=1S/C33H38FN3O4S/c1-33(23-29(33)26-14-16-28(34)17-15-26)35-18-6-5-9-30(32(39)37-19-21-42(40,41)22-20-37)36-31(38)27-12-10-25(11-13-27)24-7-3-2-4-8-24/h2-4,7-8,10-17,29-30,35H,5-6,9,18-23H2,1H3,(H,36,38)/t29-,30-,33?/m0/s1
• InChIKey: FWEIBXFPPFVMFU-BVKSZRQYSA-N
• XLogP: 4.55
• TPSA: 95.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.75
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-6-[[(2S)-2-(4-fluorophenyl)-1-methylcyclopropyl]amino]-1-oxohexan-2-yl]-4-phenylbenzamide?

The IUPAC name of N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-6-[[(2S)-2-(4-fluorophenyl)-1-methylcyclopropyl]amino]-1-oxohexan-2-yl]-4-phenylbenzamide (CID 129125103) is N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-6-[[(2S)-2-(4-fluorophenyl)-1-methylcyclopropyl]amino]-1-oxohexan-2-yl]-4-phenylbenzamide.

What is the SMILES notation for N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-6-[[(2S)-2-(4-fluorophenyl)-1-methylcyclopropyl]amino]-1-oxohexan-2-yl]-4-phenylbenzamide?

The canonical SMILES for N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-6-[[(2S)-2-(4-fluorophenyl)-1-methylcyclopropyl]amino]-1-oxohexan-2-yl]-4-phenylbenzamide is CC1(NCCCC[C@H](NC(=O)c2ccc(-c3ccccc3)cc2)C(=O)N2CCS(=O)(=O)CC2)C[C@H]1c1ccc(F)cc1.

What is the InChIKey of N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-6-[[(2S)-2-(4-fluorophenyl)-1-methylcyclopropyl]amino]-1-oxohexan-2-yl]-4-phenylbenzamide?

The InChIKey is FWEIBXFPPFVMFU-BVKSZRQYSA-N. The full InChI is InChI=1S/C33H38FN3O4S/c1-33(23-29(33)26-14-16-28(34)17-15-26)35-18-6-5-9-30(32(39)37-19-21-42(40,41)22-20-37)36-31(38)27-12-10-25(11-13-27)24-7-3-2-4-8-24/h2-4,7-8,10-17,29-30,35H,5-6,9,18-23H2,1H3,(H,36,38)/t29-,30-,33?/m0/s1.

What are the key properties of N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-6-[[(2S)-2-(4-fluorophenyl)-1-methylcyclopropyl]amino]-1-oxohexan-2-yl]-4-phenylbenzamide?

N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-6-[[(2S)-2-(4-fluorophenyl)-1-methylcyclopropyl]amino]-1-oxohexan-2-yl]-4-phenylbenzamide has a molecular weight of 591.75 g/mol, XLogP of 4.55, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-6-[[(2S)-2-(4-fluorophenyl)-1-methylcyclopropyl]amino]-1-oxohexan-2-yl]-4-phenylbenzamide is sourced from PubChem (CID 129125103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).