prop-2-enyl (2S,4S)-2-[[4-benzyl-3-[[(2S)-4-methylsulfanyl-1-oxo-1-propan-2-yloxybutan-2-yl]carbamoyl]anilino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate

C36H49N3O7S2 — CID 59048550

About prop-2-enyl (2S,4S)-2-[[4-benzyl-3-[[(2S)-4-methylsulfanyl-1-oxo-1-propan-2-yloxybutan-2-yl]carbamoyl]anilino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate

prop-2-enyl (2S,4S)-2-[[4-benzyl-3-[[(2S)-4-methylsulfanyl-1-oxo-1-propan-2-yloxybutan-2-yl]carbamoyl]anilino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate (PubChem CID 59048550) has the molecular formula C36H49N3O7S2 and a molecular weight of 699.94 g/mol. Its IUPAC name is prop-2-enyl (2S,4S)-2-[[4-benzyl-3-[[(2S)-4-methylsulfanyl-1-oxo-1-propan-2-yloxybutan-2-yl]carbamoyl]anilino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (2S,4S)-2-[[4-benzyl-3-[[(2S)-4-methylsulfanyl-1-oxo-1-propan-2-yloxybutan-2-yl]carbamoyl]anilino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate
• PubChem CID: 59048550
• Molecular Formula: C36H49N3O7S2
• Molecular Weight: 699.94 g/mol
• Exact Mass: 699.30
• IUPAC Name: prop-2-enyl (2S,4S)-2-[[4-benzyl-3-[[(2S)-4-methylsulfanyl-1-oxo-1-propan-2-yloxybutan-2-yl]carbamoyl]anilino]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]1CNc1ccc(Cc2ccccc2)c(C(=O)N[C@@H](CCSC)C(=O)OC(C)C)c1
• InChI: InChI=1S/C36H49N3O7S2/c1-8-17-44-34(42)39-23-29(48-35(43)46-36(4,5)6)21-28(39)22-37-27-15-14-26(19-25-12-10-9-11-13-25)30(20-27)32(40)38-31(16-18-47-7)33(41)45-24(2)3/h8-15,20,24,28-29,31,37H,1,16-19,21-23H2,2-7H3,(H,38,40)/t28-,29-,31-/m0/s1
• InChIKey: MQPIGSBDBBCETH-QMOZSOIISA-N
• XLogP: 6.93
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.94
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-[[4-benzyl-3-[[(2S)-4-methylsulfanyl-1-oxo-1-propan-2-yloxybutan-2-yl]carbamoyl]anilino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate?

The IUPAC name of prop-2-enyl (2S,4S)-2-[[4-benzyl-3-[[(2S)-4-methylsulfanyl-1-oxo-1-propan-2-yloxybutan-2-yl]carbamoyl]anilino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate (CID 59048550) is prop-2-enyl (2S,4S)-2-[[4-benzyl-3-[[(2S)-4-methylsulfanyl-1-oxo-1-propan-2-yloxybutan-2-yl]carbamoyl]anilino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for prop-2-enyl (2S,4S)-2-[[4-benzyl-3-[[(2S)-4-methylsulfanyl-1-oxo-1-propan-2-yloxybutan-2-yl]carbamoyl]anilino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate?

The canonical SMILES for prop-2-enyl (2S,4S)-2-[[4-benzyl-3-[[(2S)-4-methylsulfanyl-1-oxo-1-propan-2-yloxybutan-2-yl]carbamoyl]anilino]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]1CNc1ccc(Cc2ccccc2)c(C(=O)N[C@@H](CCSC)C(=O)OC(C)C)c1.

What is the InChIKey of prop-2-enyl (2S,4S)-2-[[4-benzyl-3-[[(2S)-4-methylsulfanyl-1-oxo-1-propan-2-yloxybutan-2-yl]carbamoyl]anilino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate?

The InChIKey is MQPIGSBDBBCETH-QMOZSOIISA-N. The full InChI is InChI=1S/C36H49N3O7S2/c1-8-17-44-34(42)39-23-29(48-35(43)46-36(4,5)6)21-28(39)22-37-27-15-14-26(19-25-12-10-9-11-13-25)30(20-27)32(40)38-31(16-18-47-7)33(41)45-24(2)3/h8-15,20,24,28-29,31,37H,1,16-19,21-23H2,2-7H3,(H,38,40)/t28-,29-,31-/m0/s1.

What are the key properties of prop-2-enyl (2S,4S)-2-[[4-benzyl-3-[[(2S)-4-methylsulfanyl-1-oxo-1-propan-2-yloxybutan-2-yl]carbamoyl]anilino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate?

prop-2-enyl (2S,4S)-2-[[4-benzyl-3-[[(2S)-4-methylsulfanyl-1-oxo-1-propan-2-yloxybutan-2-yl]carbamoyl]anilino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate has a molecular weight of 699.94 g/mol, XLogP of 6.93, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (2S,4S)-2-[[4-benzyl-3-[[(2S)-4-methylsulfanyl-1-oxo-1-propan-2-yloxybutan-2-yl]carbamoyl]anilino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59048550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).