[(3S,4S,5R)-3-[[4-amino-3-(cyclopropylmethyl)-5-fluorophenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-yl] 2,2,2-trifluoroacetate

C29H36F4N2O4S — CID 141233530

About [(3S,4S,5R)-3-[[4-amino-3-(cyclopropylmethyl)-5-fluorophenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-yl] 2,2,2-trifluoroacetate

[(3S,4S,5R)-3-[[4-amino-3-(cyclopropylmethyl)-5-fluorophenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-yl] 2,2,2-trifluoroacetate (PubChem CID 141233530) has the molecular formula C29H36F4N2O4S and a molecular weight of 584.68 g/mol. Its IUPAC name is [(3S,4S,5R)-3-[[4-amino-3-(cyclopropylmethyl)-5-fluorophenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(3S,4S,5R)-3-[[4-amino-3-(cyclopropylmethyl)-5-fluorophenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-yl] 2,2,2-trifluoroacetate
• PubChem CID: 141233530
• Molecular Formula: C29H36F4N2O4S
• Molecular Weight: 584.68 g/mol
• Exact Mass: 584.23
• IUPAC Name: [(3S,4S,5R)-3-[[4-amino-3-(cyclopropylmethyl)-5-fluorophenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-yl] 2,2,2-trifluoroacetate
• SMILES: CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(CC4CC4)c3)[C@@H]2OC(=O)C(F)(F)F)c1
• InChI: InChI=1S/C29H36F4N2O4S/c1-28(2,3)22-6-4-5-18(12-22)14-35-24-16-40(37,38)15-21(26(24)39-27(36)29(31,32)33)11-19-10-20(9-17-7-8-17)25(34)23(30)13-19/h4-6,10,12-13,17,21,24,26,35H,7-9,11,14-16,34H2,1-3H3/t21-,24+,26+/m1/s1
• InChIKey: IXYLDZAULZNUAW-DSBYRVASSA-N
• XLogP: 4.88
• TPSA: 98.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.68
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5R)-3-[[4-amino-3-(cyclopropylmethyl)-5-fluorophenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [(3S,4S,5R)-3-[[4-amino-3-(cyclopropylmethyl)-5-fluorophenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-yl] 2,2,2-trifluoroacetate (CID 141233530) is [(3S,4S,5R)-3-[[4-amino-3-(cyclopropylmethyl)-5-fluorophenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [(3S,4S,5R)-3-[[4-amino-3-(cyclopropylmethyl)-5-fluorophenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [(3S,4S,5R)-3-[[4-amino-3-(cyclopropylmethyl)-5-fluorophenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-yl] 2,2,2-trifluoroacetate is CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(CC4CC4)c3)[C@@H]2OC(=O)C(F)(F)F)c1.

What is the InChIKey of [(3S,4S,5R)-3-[[4-amino-3-(cyclopropylmethyl)-5-fluorophenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-yl] 2,2,2-trifluoroacetate?

The InChIKey is IXYLDZAULZNUAW-DSBYRVASSA-N. The full InChI is InChI=1S/C29H36F4N2O4S/c1-28(2,3)22-6-4-5-18(12-22)14-35-24-16-40(37,38)15-21(26(24)39-27(36)29(31,32)33)11-19-10-20(9-17-7-8-17)25(34)23(30)13-19/h4-6,10,12-13,17,21,24,26,35H,7-9,11,14-16,34H2,1-3H3/t21-,24+,26+/m1/s1.

What are the key properties of [(3S,4S,5R)-3-[[4-amino-3-(cyclopropylmethyl)-5-fluorophenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-yl] 2,2,2-trifluoroacetate?

[(3S,4S,5R)-3-[[4-amino-3-(cyclopropylmethyl)-5-fluorophenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-yl] 2,2,2-trifluoroacetate has a molecular weight of 584.68 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4S,5R)-3-[[4-amino-3-(cyclopropylmethyl)-5-fluorophenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 141233530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).