(2S)-N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]-4-methyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-enoylamino]pentanamide

C28H35F3N2O4S — CID 139645003

About (2S)-N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]-4-methyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-enoylamino]pentanamide

(2S)-N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]-4-methyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-enoylamino]pentanamide (PubChem CID 139645003) has the molecular formula C28H35F3N2O4S and a molecular weight of 552.66 g/mol. Its IUPAC name is (2S)-N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]-4-methyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-enoylamino]pentanamide.

Molecular Properties

• Compound Name: (2S)-N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]-4-methyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-enoylamino]pentanamide
• PubChem CID: 139645003
• Molecular Formula: C28H35F3N2O4S
• Molecular Weight: 552.66 g/mol
• Exact Mass: 552.23
• IUPAC Name: (2S)-N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]-4-methyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-enoylamino]pentanamide
• SMILES: CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)C=Cc1ccc(C(F)(F)F)cc1)C(=O)CSCc1ccco1
• InChI: InChI=1S/C28H35F3N2O4S/c1-4-5-8-23(25(34)18-38-17-22-7-6-15-37-22)33-27(36)24(16-19(2)3)32-26(35)14-11-20-9-12-21(13-10-20)28(29,30)31/h6-7,9-15,19,23-24H,4-5,8,16-18H2,1-3H3,(H,32,35)(H,33,36)/t23-,24-/m0/s1
• InChIKey: BAXGYZJRJPTLCT-ZEQRLZLVSA-N
• XLogP: 6.02
• TPSA: 88.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.66
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]-4-methyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-enoylamino]pentanamide?

The IUPAC name of (2S)-N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]-4-methyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-enoylamino]pentanamide (CID 139645003) is (2S)-N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]-4-methyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-enoylamino]pentanamide.

What is the SMILES notation for (2S)-N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]-4-methyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-enoylamino]pentanamide?

The canonical SMILES for (2S)-N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]-4-methyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-enoylamino]pentanamide is CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)C=Cc1ccc(C(F)(F)F)cc1)C(=O)CSCc1ccco1.

What is the InChIKey of (2S)-N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]-4-methyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-enoylamino]pentanamide?

The InChIKey is BAXGYZJRJPTLCT-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H35F3N2O4S/c1-4-5-8-23(25(34)18-38-17-22-7-6-15-37-22)33-27(36)24(16-19(2)3)32-26(35)14-11-20-9-12-21(13-10-20)28(29,30)31/h6-7,9-15,19,23-24H,4-5,8,16-18H2,1-3H3,(H,32,35)(H,33,36)/t23-,24-/m0/s1.

What are the key properties of (2S)-N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]-4-methyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-enoylamino]pentanamide?

(2S)-N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]-4-methyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-enoylamino]pentanamide has a molecular weight of 552.66 g/mol, XLogP of 6.02, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]-4-methyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-enoylamino]pentanamide is sourced from PubChem (CID 139645003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).