4-(7-ethenyl-6-methoxynaphthalen-2-yl)-1-[(2S)-2-(hex-5-enoxycarbonylamino)-3,3-dimethylpentanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

C32H42N2O7 — CID 67259674

About 4-(7-ethenyl-6-methoxynaphthalen-2-yl)-1-[(2S)-2-(hex-5-enoxycarbonylamino)-3,3-dimethylpentanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

4-(7-ethenyl-6-methoxynaphthalen-2-yl)-1-[(2S)-2-(hex-5-enoxycarbonylamino)-3,3-dimethylpentanoyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 67259674) has the molecular formula C32H42N2O7 and a molecular weight of 566.70 g/mol. Its IUPAC name is 4-(7-ethenyl-6-methoxynaphthalen-2-yl)-1-[(2S)-2-(hex-5-enoxycarbonylamino)-3,3-dimethylpentanoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-(7-ethenyl-6-methoxynaphthalen-2-yl)-1-[(2S)-2-(hex-5-enoxycarbonylamino)-3,3-dimethylpentanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
• PubChem CID: 67259674
• Molecular Formula: C32H42N2O7
• Molecular Weight: 566.70 g/mol
• Exact Mass: 566.30
• IUPAC Name: 4-(7-ethenyl-6-methoxynaphthalen-2-yl)-1-[(2S)-2-(hex-5-enoxycarbonylamino)-3,3-dimethylpentanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
• SMILES: C=CCCCCOC(=O)N[C@H](C(=O)N1CC(O)(c2ccc3cc(OC)c(C=C)cc3c2)CC1C(=O)O)C(C)(C)CC
• InChI: InChI=1S/C32H42N2O7/c1-7-10-11-12-15-41-30(38)33-27(31(4,5)9-3)28(35)34-20-32(39,19-25(34)29(36)37)24-14-13-22-18-26(40-6)21(8-2)16-23(22)17-24/h7-8,13-14,16-18,25,27,39H,1-2,9-12,15,19-20H2,3-6H3,(H,33,38)(H,36,37)/t25?,27-,32?/m1/s1
• InChIKey: QABHWBKKIQNZEO-GIIOTAEPSA-N
• XLogP: 5.25
• TPSA: 125.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.70
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(7-ethenyl-6-methoxynaphthalen-2-yl)-1-[(2S)-2-(hex-5-enoxycarbonylamino)-3,3-dimethylpentanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?

The IUPAC name of 4-(7-ethenyl-6-methoxynaphthalen-2-yl)-1-[(2S)-2-(hex-5-enoxycarbonylamino)-3,3-dimethylpentanoyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 67259674) is 4-(7-ethenyl-6-methoxynaphthalen-2-yl)-1-[(2S)-2-(hex-5-enoxycarbonylamino)-3,3-dimethylpentanoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

What is the SMILES notation for 4-(7-ethenyl-6-methoxynaphthalen-2-yl)-1-[(2S)-2-(hex-5-enoxycarbonylamino)-3,3-dimethylpentanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?

The canonical SMILES for 4-(7-ethenyl-6-methoxynaphthalen-2-yl)-1-[(2S)-2-(hex-5-enoxycarbonylamino)-3,3-dimethylpentanoyl]-4-hydroxypyrrolidine-2-carboxylic acid is C=CCCCCOC(=O)N[C@H](C(=O)N1CC(O)(c2ccc3cc(OC)c(C=C)cc3c2)CC1C(=O)O)C(C)(C)CC.

What is the InChIKey of 4-(7-ethenyl-6-methoxynaphthalen-2-yl)-1-[(2S)-2-(hex-5-enoxycarbonylamino)-3,3-dimethylpentanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?

The InChIKey is QABHWBKKIQNZEO-GIIOTAEPSA-N. The full InChI is InChI=1S/C32H42N2O7/c1-7-10-11-12-15-41-30(38)33-27(31(4,5)9-3)28(35)34-20-32(39,19-25(34)29(36)37)24-14-13-22-18-26(40-6)21(8-2)16-23(22)17-24/h7-8,13-14,16-18,25,27,39H,1-2,9-12,15,19-20H2,3-6H3,(H,33,38)(H,36,37)/t25?,27-,32?/m1/s1.

What are the key properties of 4-(7-ethenyl-6-methoxynaphthalen-2-yl)-1-[(2S)-2-(hex-5-enoxycarbonylamino)-3,3-dimethylpentanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?

4-(7-ethenyl-6-methoxynaphthalen-2-yl)-1-[(2S)-2-(hex-5-enoxycarbonylamino)-3,3-dimethylpentanoyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 566.70 g/mol, XLogP of 5.25, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(7-ethenyl-6-methoxynaphthalen-2-yl)-1-[(2S)-2-(hex-5-enoxycarbonylamino)-3,3-dimethylpentanoyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67259674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).