N-[(2S)-1-[[(3S)-1-(hydroxy-oxo-phenyl-λ6-sulfanylidene)-5-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]piperazine-1-carboxamide

C28H40N4O4S — CID 5287858

About N-[(2S)-1-[[(3S)-1-(hydroxy-oxo-phenyl-λ6-sulfanylidene)-5-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]piperazine-1-carboxamide

N-[(2S)-1-[[(3S)-1-(hydroxy-oxo-phenyl-λ6-sulfanylidene)-5-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]piperazine-1-carboxamide (PubChem CID 5287858) has the molecular formula C28H40N4O4S and a molecular weight of 528.72 g/mol. Its IUPAC name is N-[(2S)-1-[[(3S)-1-(hydroxy-oxo-phenyl-λ6-sulfanylidene)-5-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(3S)-1-(hydroxy-oxo-phenyl-λ6-sulfanylidene)-5-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]piperazine-1-carboxamide
• PubChem CID: 5287858
• Molecular Formula: C28H40N4O4S
• Molecular Weight: 528.72 g/mol
• Exact Mass: 528.28
• IUPAC Name: N-[(2S)-1-[[(3S)-1-(hydroxy-oxo-phenyl-λ6-sulfanylidene)-5-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]piperazine-1-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)N1CCNCC1)C(=O)N[C@H](CC=S(=O)(O)c1ccccc1)CCc1ccccc1
• InChI: InChI=1S/C28H40N4O4S/c1-22(2)21-26(31-28(34)32-18-16-29-17-19-32)27(33)30-24(14-13-23-9-5-3-6-10-23)15-20-37(35,36)25-11-7-4-8-12-25/h3-12,20,22,24,26,29H,13-19,21H2,1-2H3,(H,30,33)(H,31,34)(H,35,36)/t24-,26-/m0/s1
• InChIKey: RFZFBTDYVCTWPF-AHWVRZQESA-N
• XLogP: 3.14
• TPSA: 110.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.72
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(3S)-1-(hydroxy-oxo-phenyl-λ6-sulfanylidene)-5-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]piperazine-1-carboxamide?

The IUPAC name of N-[(2S)-1-[[(3S)-1-(hydroxy-oxo-phenyl-λ6-sulfanylidene)-5-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]piperazine-1-carboxamide (CID 5287858) is N-[(2S)-1-[[(3S)-1-(hydroxy-oxo-phenyl-λ6-sulfanylidene)-5-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]piperazine-1-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(3S)-1-(hydroxy-oxo-phenyl-λ6-sulfanylidene)-5-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]piperazine-1-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(3S)-1-(hydroxy-oxo-phenyl-λ6-sulfanylidene)-5-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]piperazine-1-carboxamide is CC(C)C[C@H](NC(=O)N1CCNCC1)C(=O)N[C@H](CC=S(=O)(O)c1ccccc1)CCc1ccccc1.

What is the InChIKey of N-[(2S)-1-[[(3S)-1-(hydroxy-oxo-phenyl-λ6-sulfanylidene)-5-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]piperazine-1-carboxamide?

The InChIKey is RFZFBTDYVCTWPF-AHWVRZQESA-N. The full InChI is InChI=1S/C28H40N4O4S/c1-22(2)21-26(31-28(34)32-18-16-29-17-19-32)27(33)30-24(14-13-23-9-5-3-6-10-23)15-20-37(35,36)25-11-7-4-8-12-25/h3-12,20,22,24,26,29H,13-19,21H2,1-2H3,(H,30,33)(H,31,34)(H,35,36)/t24-,26-/m0/s1.

What are the key properties of N-[(2S)-1-[[(3S)-1-(hydroxy-oxo-phenyl-λ6-sulfanylidene)-5-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]piperazine-1-carboxamide?

N-[(2S)-1-[[(3S)-1-(hydroxy-oxo-phenyl-λ6-sulfanylidene)-5-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]piperazine-1-carboxamide has a molecular weight of 528.72 g/mol, XLogP of 3.14, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(3S)-1-(hydroxy-oxo-phenyl-λ6-sulfanylidene)-5-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 5287858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).