prop-2-enyl (2S,4S)-2-[[3-methylbutanoyl(naphthalen-1-ylmethyl)amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate

C30H40N2O5S — CID 22986065

About prop-2-enyl (2S,4S)-2-[[3-methylbutanoyl(naphthalen-1-ylmethyl)amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate

prop-2-enyl (2S,4S)-2-[[3-methylbutanoyl(naphthalen-1-ylmethyl)amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate (PubChem CID 22986065) has the molecular formula C30H40N2O5S and a molecular weight of 540.73 g/mol. Its IUPAC name is prop-2-enyl (2S,4S)-2-[[3-methylbutanoyl(naphthalen-1-ylmethyl)amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (2S,4S)-2-[[3-methylbutanoyl(naphthalen-1-ylmethyl)amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate
• PubChem CID: 22986065
• Molecular Formula: C30H40N2O5S
• Molecular Weight: 540.73 g/mol
• Exact Mass: 540.27
• IUPAC Name: prop-2-enyl (2S,4S)-2-[[3-methylbutanoyl(naphthalen-1-ylmethyl)amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate
• SMILES: C=CCOC(=O)N1C[C@@H](SC(=O)OC(C)(C)C)C[C@H]1CN(Cc1cccc2ccccc12)C(=O)CC(C)C
• InChI: InChI=1S/C30H40N2O5S/c1-7-15-36-28(34)32-20-25(38-29(35)37-30(4,5)6)17-24(32)19-31(27(33)16-21(2)3)18-23-13-10-12-22-11-8-9-14-26(22)23/h7-14,21,24-25H,1,15-20H2,2-6H3/t24-,25-/m0/s1
• InChIKey: FFHZQMPSBNJWJV-DQEYMECFSA-N
• XLogP: 6.65
• TPSA: 76.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.73
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S,4S)-2-[[3-methylbutanoyl(naphthalen-1-ylmethyl)amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate?

The IUPAC name of prop-2-enyl (2S,4S)-2-[[3-methylbutanoyl(naphthalen-1-ylmethyl)amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate (CID 22986065) is prop-2-enyl (2S,4S)-2-[[3-methylbutanoyl(naphthalen-1-ylmethyl)amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for prop-2-enyl (2S,4S)-2-[[3-methylbutanoyl(naphthalen-1-ylmethyl)amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate?

The canonical SMILES for prop-2-enyl (2S,4S)-2-[[3-methylbutanoyl(naphthalen-1-ylmethyl)amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate is C=CCOC(=O)N1C[C@@H](SC(=O)OC(C)(C)C)C[C@H]1CN(Cc1cccc2ccccc12)C(=O)CC(C)C.

What is the InChIKey of prop-2-enyl (2S,4S)-2-[[3-methylbutanoyl(naphthalen-1-ylmethyl)amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate?

The InChIKey is FFHZQMPSBNJWJV-DQEYMECFSA-N. The full InChI is InChI=1S/C30H40N2O5S/c1-7-15-36-28(34)32-20-25(38-29(35)37-30(4,5)6)17-24(32)19-31(27(33)16-21(2)3)18-23-13-10-12-22-11-8-9-14-26(22)23/h7-14,21,24-25H,1,15-20H2,2-6H3/t24-,25-/m0/s1.

What are the key properties of prop-2-enyl (2S,4S)-2-[[3-methylbutanoyl(naphthalen-1-ylmethyl)amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate?

prop-2-enyl (2S,4S)-2-[[3-methylbutanoyl(naphthalen-1-ylmethyl)amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate has a molecular weight of 540.73 g/mol, XLogP of 6.65, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (2S,4S)-2-[[3-methylbutanoyl(naphthalen-1-ylmethyl)amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 22986065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).