(2S)-2-[[(2S,4S)-1-[(E)-4-amino-5-sulfanylpent-2-enyl]-4-naphthalen-1-yloxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid;bis(2,2,2-trifluoroacetic acid)

C29H35F6N3O8S2 — CID 118718332

About (2S)-2-[[(2S,4S)-1-[(E)-4-amino-5-sulfanylpent-2-enyl]-4-naphthalen-1-yloxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid;bis(2,2,2-trifluoroacetic acid)

(2S)-2-[[(2S,4S)-1-[(E)-4-amino-5-sulfanylpent-2-enyl]-4-naphthalen-1-yloxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118718332) has the molecular formula C29H35F6N3O8S2 and a molecular weight of 731.73 g/mol. Its IUPAC name is (2S)-2-[[(2S,4S)-1-[(E)-4-amino-5-sulfanylpent-2-enyl]-4-naphthalen-1-yloxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (2S)-2-[[(2S,4S)-1-[(E)-4-amino-5-sulfanylpent-2-enyl]-4-naphthalen-1-yloxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 118718332
• Molecular Formula: C29H35F6N3O8S2
• Molecular Weight: 731.73 g/mol
• Exact Mass: 731.18
• IUPAC Name: (2S)-2-[[(2S,4S)-1-[(E)-4-amino-5-sulfanylpent-2-enyl]-4-naphthalen-1-yloxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid;bis(2,2,2-trifluoroacetic acid)
• SMILES: CSCC[C@H](NC(=O)[C@@H]1C[C@H](Oc2cccc3ccccc23)CN1C/C=C/C(N)CS)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H33N3O4S2.2C2HF3O2/c1-34-13-11-21(25(30)31)27-24(29)22-14-19(15-28(22)12-5-8-18(26)16-33)32-23-10-4-7-17-6-2-3-9-20(17)23;2*3-2(4,5)1(6)7/h2-10,18-19,21-22,33H,11-16,26H2,1H3,(H,27,29)(H,30,31);2*(H,6,7)/b8-5+;;/t18?,19-,21-,22-;;/m0../s1
• InChIKey: OYAVWPGJVMCYBE-CGZZVGNZSA-N
• XLogP: 4.06
• TPSA: 179.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.73
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,4S)-1-[(E)-4-amino-5-sulfanylpent-2-enyl]-4-naphthalen-1-yloxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (2S)-2-[[(2S,4S)-1-[(E)-4-amino-5-sulfanylpent-2-enyl]-4-naphthalen-1-yloxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid;bis(2,2,2-trifluoroacetic acid) (CID 118718332) is (2S)-2-[[(2S,4S)-1-[(E)-4-amino-5-sulfanylpent-2-enyl]-4-naphthalen-1-yloxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (2S)-2-[[(2S,4S)-1-[(E)-4-amino-5-sulfanylpent-2-enyl]-4-naphthalen-1-yloxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (2S)-2-[[(2S,4S)-1-[(E)-4-amino-5-sulfanylpent-2-enyl]-4-naphthalen-1-yloxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid;bis(2,2,2-trifluoroacetic acid) is CSCC[C@H](NC(=O)[C@@H]1C[C@H](Oc2cccc3ccccc23)CN1C/C=C/C(N)CS)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-2-[[(2S,4S)-1-[(E)-4-amino-5-sulfanylpent-2-enyl]-4-naphthalen-1-yloxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is OYAVWPGJVMCYBE-CGZZVGNZSA-N. The full InChI is InChI=1S/C25H33N3O4S2.2C2HF3O2/c1-34-13-11-21(25(30)31)27-24(29)22-14-19(15-28(22)12-5-8-18(26)16-33)32-23-10-4-7-17-6-2-3-9-20(17)23;2*3-2(4,5)1(6)7/h2-10,18-19,21-22,33H,11-16,26H2,1H3,(H,27,29)(H,30,31);2*(H,6,7)/b8-5+;;/t18?,19-,21-,22-;;/m0../s1.

What are the key properties of (2S)-2-[[(2S,4S)-1-[(E)-4-amino-5-sulfanylpent-2-enyl]-4-naphthalen-1-yloxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid;bis(2,2,2-trifluoroacetic acid)?

(2S)-2-[[(2S,4S)-1-[(E)-4-amino-5-sulfanylpent-2-enyl]-4-naphthalen-1-yloxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 731.73 g/mol, XLogP of 4.06, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S,4S)-1-[(E)-4-amino-5-sulfanylpent-2-enyl]-4-naphthalen-1-yloxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118718332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).