3-[(3S,4S)-4-[2-(2,2-dimethylpropanoyloxy)ethyl]-2-[(Z)-[(3S,4S)-3-[2-(2,2-dimethylpropanoyloxy)ethyl]-4-[3-(2,2-dimethylpropanoyloxy)propyl]-3-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-5-methylidene-3H-pyrrol-3-yl]propyl 2,2-dimethylpropanoate

C42H68N2O9 — CID 136803827

About 3-[(3S,4S)-4-[2-(2,2-dimethylpropanoyloxy)ethyl]-2-[(Z)-[(3S,4S)-3-[2-(2,2-dimethylpropanoyloxy)ethyl]-4-[3-(2,2-dimethylpropanoyloxy)propyl]-3-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-5-methylidene-3H-pyrrol-3-yl]propyl 2,2-dimethylpropanoate

3-[(3S,4S)-4-[2-(2,2-dimethylpropanoyloxy)ethyl]-2-[(Z)-[(3S,4S)-3-[2-(2,2-dimethylpropanoyloxy)ethyl]-4-[3-(2,2-dimethylpropanoyloxy)propyl]-3-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-5-methylidene-3H-pyrrol-3-yl]propyl 2,2-dimethylpropanoate (PubChem CID 136803827) has the molecular formula C42H68N2O9 and a molecular weight of 745.01 g/mol. Its IUPAC name is 3-[(3S,4S)-4-[2-(2,2-dimethylpropanoyloxy)ethyl]-2-[(Z)-[(3S,4S)-3-[2-(2,2-dimethylpropanoyloxy)ethyl]-4-[3-(2,2-dimethylpropanoyloxy)propyl]-3-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-5-methylidene-3H-pyrrol-3-yl]propyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: 3-[(3S,4S)-4-[2-(2,2-dimethylpropanoyloxy)ethyl]-2-[(Z)-[(3S,4S)-3-[2-(2,2-dimethylpropanoyloxy)ethyl]-4-[3-(2,2-dimethylpropanoyloxy)propyl]-3-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-5-methylidene-3H-pyrrol-3-yl]propyl 2,2-dimethylpropanoate
• PubChem CID: 136803827
• Molecular Formula: C42H68N2O9
• Molecular Weight: 745.01 g/mol
• Exact Mass: 744.49
• IUPAC Name: 3-[(3S,4S)-4-[2-(2,2-dimethylpropanoyloxy)ethyl]-2-[(Z)-[(3S,4S)-3-[2-(2,2-dimethylpropanoyloxy)ethyl]-4-[3-(2,2-dimethylpropanoyloxy)propyl]-3-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-5-methylidene-3H-pyrrol-3-yl]propyl 2,2-dimethylpropanoate
• SMILES: C=C1N=C(/C=C2\NC(=O)[C@@H](CCCOC(=O)C(C)(C)C)[C@]2(C)CCOC(=O)C(C)(C)C)[C@@H](CCCOC(=O)C(C)(C)C)[C@]1(C)CCOC(=O)C(C)(C)C
• InChI: InChI=1S/C42H68N2O9/c1-27-41(14,20-24-52-35(48)39(8,9)10)28(18-16-22-50-33(46)37(2,3)4)30(43-27)26-31-42(15,21-25-53-36(49)40(11,12)13)29(32(45)44-31)19-17-23-51-34(47)38(5,6)7/h26,28-29H,1,16-25H2,2-15H3,(H,44,45)/b31-26-/t28-,29-,41-,42+/m1/s1
• InChIKey: ZLRMMBGTMWGBOC-PQFNWEDOSA-N
• XLogP: 7.91
• TPSA: 146.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.01
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4S)-4-[2-(2,2-dimethylpropanoyloxy)ethyl]-2-[(Z)-[(3S,4S)-3-[2-(2,2-dimethylpropanoyloxy)ethyl]-4-[3-(2,2-dimethylpropanoyloxy)propyl]-3-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-5-methylidene-3H-pyrrol-3-yl]propyl 2,2-dimethylpropanoate?

The IUPAC name of 3-[(3S,4S)-4-[2-(2,2-dimethylpropanoyloxy)ethyl]-2-[(Z)-[(3S,4S)-3-[2-(2,2-dimethylpropanoyloxy)ethyl]-4-[3-(2,2-dimethylpropanoyloxy)propyl]-3-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-5-methylidene-3H-pyrrol-3-yl]propyl 2,2-dimethylpropanoate (CID 136803827) is 3-[(3S,4S)-4-[2-(2,2-dimethylpropanoyloxy)ethyl]-2-[(Z)-[(3S,4S)-3-[2-(2,2-dimethylpropanoyloxy)ethyl]-4-[3-(2,2-dimethylpropanoyloxy)propyl]-3-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-5-methylidene-3H-pyrrol-3-yl]propyl 2,2-dimethylpropanoate.

What is the SMILES notation for 3-[(3S,4S)-4-[2-(2,2-dimethylpropanoyloxy)ethyl]-2-[(Z)-[(3S,4S)-3-[2-(2,2-dimethylpropanoyloxy)ethyl]-4-[3-(2,2-dimethylpropanoyloxy)propyl]-3-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-5-methylidene-3H-pyrrol-3-yl]propyl 2,2-dimethylpropanoate?

The canonical SMILES for 3-[(3S,4S)-4-[2-(2,2-dimethylpropanoyloxy)ethyl]-2-[(Z)-[(3S,4S)-3-[2-(2,2-dimethylpropanoyloxy)ethyl]-4-[3-(2,2-dimethylpropanoyloxy)propyl]-3-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-5-methylidene-3H-pyrrol-3-yl]propyl 2,2-dimethylpropanoate is C=C1N=C(/C=C2\NC(=O)[C@@H](CCCOC(=O)C(C)(C)C)[C@]2(C)CCOC(=O)C(C)(C)C)[C@@H](CCCOC(=O)C(C)(C)C)[C@]1(C)CCOC(=O)C(C)(C)C.

What is the InChIKey of 3-[(3S,4S)-4-[2-(2,2-dimethylpropanoyloxy)ethyl]-2-[(Z)-[(3S,4S)-3-[2-(2,2-dimethylpropanoyloxy)ethyl]-4-[3-(2,2-dimethylpropanoyloxy)propyl]-3-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-5-methylidene-3H-pyrrol-3-yl]propyl 2,2-dimethylpropanoate?

The InChIKey is ZLRMMBGTMWGBOC-PQFNWEDOSA-N. The full InChI is InChI=1S/C42H68N2O9/c1-27-41(14,20-24-52-35(48)39(8,9)10)28(18-16-22-50-33(46)37(2,3)4)30(43-27)26-31-42(15,21-25-53-36(49)40(11,12)13)29(32(45)44-31)19-17-23-51-34(47)38(5,6)7/h26,28-29H,1,16-25H2,2-15H3,(H,44,45)/b31-26-/t28-,29-,41-,42+/m1/s1.

What are the key properties of 3-[(3S,4S)-4-[2-(2,2-dimethylpropanoyloxy)ethyl]-2-[(Z)-[(3S,4S)-3-[2-(2,2-dimethylpropanoyloxy)ethyl]-4-[3-(2,2-dimethylpropanoyloxy)propyl]-3-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-5-methylidene-3H-pyrrol-3-yl]propyl 2,2-dimethylpropanoate?

3-[(3S,4S)-4-[2-(2,2-dimethylpropanoyloxy)ethyl]-2-[(Z)-[(3S,4S)-3-[2-(2,2-dimethylpropanoyloxy)ethyl]-4-[3-(2,2-dimethylpropanoyloxy)propyl]-3-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-5-methylidene-3H-pyrrol-3-yl]propyl 2,2-dimethylpropanoate has a molecular weight of 745.01 g/mol, XLogP of 7.91, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,4S)-4-[2-(2,2-dimethylpropanoyloxy)ethyl]-2-[(Z)-[(3S,4S)-3-[2-(2,2-dimethylpropanoyloxy)ethyl]-4-[3-(2,2-dimethylpropanoyloxy)propyl]-3-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-5-methylidene-3H-pyrrol-3-yl]propyl 2,2-dimethylpropanoate is sourced from PubChem (CID 136803827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).