N-[2-[[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]amino]-2-oxoethyl]-3-methylsulfanyl-N-pentylpropanamide

C30H43F2N3O2S — CID 142242572

About N-[2-[[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]amino]-2-oxoethyl]-3-methylsulfanyl-N-pentylpropanamide

N-[2-[[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]amino]-2-oxoethyl]-3-methylsulfanyl-N-pentylpropanamide (PubChem CID 142242572) has the molecular formula C30H43F2N3O2S and a molecular weight of 547.76 g/mol. Its IUPAC name is N-[2-[[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]amino]-2-oxoethyl]-3-methylsulfanyl-N-pentylpropanamide.

Molecular Properties

• Compound Name: N-[2-[[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]amino]-2-oxoethyl]-3-methylsulfanyl-N-pentylpropanamide
• PubChem CID: 142242572
• Molecular Formula: C30H43F2N3O2S
• Molecular Weight: 547.76 g/mol
• Exact Mass: 547.30
• IUPAC Name: N-[2-[[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]amino]-2-oxoethyl]-3-methylsulfanyl-N-pentylpropanamide
• SMILES: CCCCCN(CC(=O)N[C@H](CCNCc1cccc(CC)c1)Cc1cc(F)cc(F)c1)C(=O)CCSC
• InChI: InChI=1S/C30H43F2N3O2S/c1-4-6-7-14-35(30(37)12-15-38-3)22-29(36)34-28(19-25-17-26(31)20-27(32)18-25)11-13-33-21-24-10-8-9-23(5-2)16-24/h8-10,16-18,20,28,33H,4-7,11-15,19,21-22H2,1-3H3,(H,34,36)/t28-/m1/s1
• InChIKey: ZLOIJMRXKDXCLW-MUUNZHRXSA-N
• XLogP: 5.51
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.76
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]amino]-2-oxoethyl]-3-methylsulfanyl-N-pentylpropanamide?

The IUPAC name of N-[2-[[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]amino]-2-oxoethyl]-3-methylsulfanyl-N-pentylpropanamide (CID 142242572) is N-[2-[[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]amino]-2-oxoethyl]-3-methylsulfanyl-N-pentylpropanamide.

What is the SMILES notation for N-[2-[[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]amino]-2-oxoethyl]-3-methylsulfanyl-N-pentylpropanamide?

The canonical SMILES for N-[2-[[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]amino]-2-oxoethyl]-3-methylsulfanyl-N-pentylpropanamide is CCCCCN(CC(=O)N[C@H](CCNCc1cccc(CC)c1)Cc1cc(F)cc(F)c1)C(=O)CCSC.

What is the InChIKey of N-[2-[[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]amino]-2-oxoethyl]-3-methylsulfanyl-N-pentylpropanamide?

The InChIKey is ZLOIJMRXKDXCLW-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H43F2N3O2S/c1-4-6-7-14-35(30(37)12-15-38-3)22-29(36)34-28(19-25-17-26(31)20-27(32)18-25)11-13-33-21-24-10-8-9-23(5-2)16-24/h8-10,16-18,20,28,33H,4-7,11-15,19,21-22H2,1-3H3,(H,34,36)/t28-/m1/s1.

What are the key properties of N-[2-[[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]amino]-2-oxoethyl]-3-methylsulfanyl-N-pentylpropanamide?

N-[2-[[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]amino]-2-oxoethyl]-3-methylsulfanyl-N-pentylpropanamide has a molecular weight of 547.76 g/mol, XLogP of 5.51, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]amino]-2-oxoethyl]-3-methylsulfanyl-N-pentylpropanamide is sourced from PubChem (CID 142242572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).