methyl (2S)-2-[[(2S,4S)-1-[(E)-4-amino-5-sulfanylpent-2-enyl]-4-naphthalen-1-yloxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate

C26H35N3O4S2 — CID 118718329

About methyl (2S)-2-[[(2S,4S)-1-[(E)-4-amino-5-sulfanylpent-2-enyl]-4-naphthalen-1-yloxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate

methyl (2S)-2-[[(2S,4S)-1-[(E)-4-amino-5-sulfanylpent-2-enyl]-4-naphthalen-1-yloxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate (PubChem CID 118718329) has the molecular formula C26H35N3O4S2 and a molecular weight of 517.72 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S,4S)-1-[(E)-4-amino-5-sulfanylpent-2-enyl]-4-naphthalen-1-yloxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S,4S)-1-[(E)-4-amino-5-sulfanylpent-2-enyl]-4-naphthalen-1-yloxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate
• PubChem CID: 118718329
• Molecular Formula: C26H35N3O4S2
• Molecular Weight: 517.72 g/mol
• Exact Mass: 517.21
• IUPAC Name: methyl (2S)-2-[[(2S,4S)-1-[(E)-4-amino-5-sulfanylpent-2-enyl]-4-naphthalen-1-yloxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate
• SMILES: COC(=O)[C@H](CCSC)NC(=O)[C@@H]1C[C@H](Oc2cccc3ccccc23)CN1C/C=C/C(N)CS
• InChI: InChI=1S/C26H35N3O4S2/c1-32-26(31)22(12-14-35-2)28-25(30)23-15-20(16-29(23)13-6-9-19(27)17-34)33-24-11-5-8-18-7-3-4-10-21(18)24/h3-11,19-20,22-23,34H,12-17,27H2,1-2H3,(H,28,30)/b9-6+/t19?,20-,22-,23-/m0/s1
• InChIKey: AJMJZQOMQSQWHF-UXWDUWDLSA-N
• XLogP: 2.89
• TPSA: 93.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.72
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 methyl (2S)-2-[[(2S,4S)-1-[(E)-4-amino-5-sulfanylpent-2-enyl]-4-naphthalen-1-yloxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate?

The IUPAC name of methyl (2S)-2-[[(2S,4S)-1-[(E)-4-amino-5-sulfanylpent-2-enyl]-4-naphthalen-1-yloxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate (CID 118718329) is methyl (2S)-2-[[(2S,4S)-1-[(E)-4-amino-5-sulfanylpent-2-enyl]-4-naphthalen-1-yloxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate.

What is the SMILES notation for methyl (2S)-2-[[(2S,4S)-1-[(E)-4-amino-5-sulfanylpent-2-enyl]-4-naphthalen-1-yloxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate?

The canonical SMILES for methyl (2S)-2-[[(2S,4S)-1-[(E)-4-amino-5-sulfanylpent-2-enyl]-4-naphthalen-1-yloxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate is COC(=O)[C@H](CCSC)NC(=O)[C@@H]1C[C@H](Oc2cccc3ccccc23)CN1C/C=C/C(N)CS.

What is the InChIKey of methyl (2S)-2-[[(2S,4S)-1-[(E)-4-amino-5-sulfanylpent-2-enyl]-4-naphthalen-1-yloxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate?

The InChIKey is AJMJZQOMQSQWHF-UXWDUWDLSA-N. The full InChI is InChI=1S/C26H35N3O4S2/c1-32-26(31)22(12-14-35-2)28-25(30)23-15-20(16-29(23)13-6-9-19(27)17-34)33-24-11-5-8-18-7-3-4-10-21(18)24/h3-11,19-20,22-23,34H,12-17,27H2,1-2H3,(H,28,30)/b9-6+/t19?,20-,22-,23-/m0/s1.

What are the key properties of methyl (2S)-2-[[(2S,4S)-1-[(E)-4-amino-5-sulfanylpent-2-enyl]-4-naphthalen-1-yloxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate?

methyl (2S)-2-[[(2S,4S)-1-[(E)-4-amino-5-sulfanylpent-2-enyl]-4-naphthalen-1-yloxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 517.72 g/mol, XLogP of 2.89, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2S,4S)-1-[(E)-4-amino-5-sulfanylpent-2-enyl]-4-naphthalen-1-yloxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 118718329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).