[3-[[2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-(2-pyrimidin-2-ylethyl)pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium

C34H44N5O5+ — CID 54289400

About [3-[[2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-(2-pyrimidin-2-ylethyl)pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium

[3-[[2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-(2-pyrimidin-2-ylethyl)pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium (PubChem CID 54289400) has the molecular formula C34H44N5O5+ and a molecular weight of 602.76 g/mol. Its IUPAC name is [3-[[2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-(2-pyrimidin-2-ylethyl)pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium.

Molecular Properties

• Compound Name: [3-[[2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-(2-pyrimidin-2-ylethyl)pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium
• PubChem CID: 54289400
• Molecular Formula: C34H44N5O5+
• Molecular Weight: 602.76 g/mol
• Exact Mass: 602.33
• IUPAC Name: [3-[[2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-(2-pyrimidin-2-ylethyl)pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium
• SMILES: CCCCN(C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)C(C(=O)O)[C@@H]1CCc1ncccn1)c1cccc(C[N+](C)(C)C)c1
• InChI: InChI=1S/C34H43N5O5/c1-5-6-17-38(26-10-7-9-24(18-26)22-39(2,3)4)32(40)21-37-20-27(25-11-13-29-30(19-25)44-23-43-29)33(34(41)42)28(37)12-14-31-35-15-8-16-36-31/h7-11,13,15-16,18-19,27-28,33H,5-6,12,14,17,20-23H2,1-4H3/p+1/t27-,28+,33?/m1/s1
• InChIKey: RWKZZEQDRNSEEO-DQUQDGSVSA-O
• XLogP: 4.35
• TPSA: 105.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.76
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-(2-pyrimidin-2-ylethyl)pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium?

The IUPAC name of [3-[[2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-(2-pyrimidin-2-ylethyl)pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium (CID 54289400) is [3-[[2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-(2-pyrimidin-2-ylethyl)pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium.

What is the SMILES notation for [3-[[2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-(2-pyrimidin-2-ylethyl)pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium?

The canonical SMILES for [3-[[2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-(2-pyrimidin-2-ylethyl)pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium is CCCCN(C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)C(C(=O)O)[C@@H]1CCc1ncccn1)c1cccc(C[N+](C)(C)C)c1.

What is the InChIKey of [3-[[2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-(2-pyrimidin-2-ylethyl)pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium?

The InChIKey is RWKZZEQDRNSEEO-DQUQDGSVSA-O. The full InChI is InChI=1S/C34H43N5O5/c1-5-6-17-38(26-10-7-9-24(18-26)22-39(2,3)4)32(40)21-37-20-27(25-11-13-29-30(19-25)44-23-43-29)33(34(41)42)28(37)12-14-31-35-15-8-16-36-31/h7-11,13,15-16,18-19,27-28,33H,5-6,12,14,17,20-23H2,1-4H3/p+1/t27-,28+,33?/m1/s1.

What are the key properties of [3-[[2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-(2-pyrimidin-2-ylethyl)pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium?

[3-[[2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-(2-pyrimidin-2-ylethyl)pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium has a molecular weight of 602.76 g/mol, XLogP of 4.35, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-(2-pyrimidin-2-ylethyl)pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium is sourced from PubChem (CID 54289400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).