hex-5-enyl N-[(2S)-1-[(2S,4R)-4-[4-(2-ethenylphenyl)phenyl]-2-formyl-4-methoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C33H42N2O5 — CID 89078979

About hex-5-enyl N-[(2S)-1-[(2S,4R)-4-[4-(2-ethenylphenyl)phenyl]-2-formyl-4-methoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

hex-5-enyl N-[(2S)-1-[(2S,4R)-4-[4-(2-ethenylphenyl)phenyl]-2-formyl-4-methoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 89078979) has the molecular formula C33H42N2O5 and a molecular weight of 546.71 g/mol. Its IUPAC name is hex-5-enyl N-[(2S)-1-[(2S,4R)-4-[4-(2-ethenylphenyl)phenyl]-2-formyl-4-methoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: hex-5-enyl N-[(2S)-1-[(2S,4R)-4-[4-(2-ethenylphenyl)phenyl]-2-formyl-4-methoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 89078979
• Molecular Formula: C33H42N2O5
• Molecular Weight: 546.71 g/mol
• Exact Mass: 546.31
• IUPAC Name: hex-5-enyl N-[(2S)-1-[(2S,4R)-4-[4-(2-ethenylphenyl)phenyl]-2-formyl-4-methoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: C=CCCCCOC(=O)N[C@H](C(=O)N1C[C@](OC)(c2ccc(-c3ccccc3C=C)cc2)C[C@H]1C=O)C(C)(C)C
• InChI: InChI=1S/C33H42N2O5/c1-7-9-10-13-20-40-31(38)34-29(32(3,4)5)30(37)35-23-33(39-6,21-27(35)22-36)26-18-16-25(17-19-26)28-15-12-11-14-24(28)8-2/h7-8,11-12,14-19,22,27,29H,1-2,9-10,13,20-21,23H2,3-6H3,(H,34,38)/t27-,29+,33-/m0/s1
• InChIKey: XFERNBVEOQFZFA-UFPFOHJASA-N
• XLogP: 6.14
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.71
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of hex-5-enyl N-[(2S)-1-[(2S,4R)-4-[4-(2-ethenylphenyl)phenyl]-2-formyl-4-methoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of hex-5-enyl N-[(2S)-1-[(2S,4R)-4-[4-(2-ethenylphenyl)phenyl]-2-formyl-4-methoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 89078979) is hex-5-enyl N-[(2S)-1-[(2S,4R)-4-[4-(2-ethenylphenyl)phenyl]-2-formyl-4-methoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for hex-5-enyl N-[(2S)-1-[(2S,4R)-4-[4-(2-ethenylphenyl)phenyl]-2-formyl-4-methoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for hex-5-enyl N-[(2S)-1-[(2S,4R)-4-[4-(2-ethenylphenyl)phenyl]-2-formyl-4-methoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=CCCCCOC(=O)N[C@H](C(=O)N1C[C@](OC)(c2ccc(-c3ccccc3C=C)cc2)C[C@H]1C=O)C(C)(C)C.

What is the InChIKey of hex-5-enyl N-[(2S)-1-[(2S,4R)-4-[4-(2-ethenylphenyl)phenyl]-2-formyl-4-methoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is XFERNBVEOQFZFA-UFPFOHJASA-N. The full InChI is InChI=1S/C33H42N2O5/c1-7-9-10-13-20-40-31(38)34-29(32(3,4)5)30(37)35-23-33(39-6,21-27(35)22-36)26-18-16-25(17-19-26)28-15-12-11-14-24(28)8-2/h7-8,11-12,14-19,22,27,29H,1-2,9-10,13,20-21,23H2,3-6H3,(H,34,38)/t27-,29+,33-/m0/s1.

What are the key properties of hex-5-enyl N-[(2S)-1-[(2S,4R)-4-[4-(2-ethenylphenyl)phenyl]-2-formyl-4-methoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

hex-5-enyl N-[(2S)-1-[(2S,4R)-4-[4-(2-ethenylphenyl)phenyl]-2-formyl-4-methoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 546.71 g/mol, XLogP of 6.14, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for hex-5-enyl N-[(2S)-1-[(2S,4R)-4-[4-(2-ethenylphenyl)phenyl]-2-formyl-4-methoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 89078979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).