[3-[[2-[(2S,4S)-2-[2-[acetyl(ethyl)amino]ethyl]-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium

C35H51N4O7+ — CID 54136703

About [3-[[2-[(2S,4S)-2-[2-[acetyl(ethyl)amino]ethyl]-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium

[3-[[2-[(2S,4S)-2-[2-[acetyl(ethyl)amino]ethyl]-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium (PubChem CID 54136703) has the molecular formula C35H51N4O7+ and a molecular weight of 639.81 g/mol. Its IUPAC name is [3-[[2-[(2S,4S)-2-[2-[acetyl(ethyl)amino]ethyl]-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium.

Molecular Properties

• Compound Name: [3-[[2-[(2S,4S)-2-[2-[acetyl(ethyl)amino]ethyl]-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium
• PubChem CID: 54136703
• Molecular Formula: C35H51N4O7+
• Molecular Weight: 639.81 g/mol
• Exact Mass: 639.38
• IUPAC Name: [3-[[2-[(2S,4S)-2-[2-[acetyl(ethyl)amino]ethyl]-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium
• SMILES: CCCCN(C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)C(C(=O)O)[C@@H]1CCN(CC)C(C)=O)c1cccc(C[N+](C)(C)C)c1
• InChI: InChI=1S/C35H50N4O7/c1-8-10-15-38(27-13-11-12-25(17-27)22-39(4,5)6)32(41)21-37-20-28(26-18-30(44-7)34-31(19-26)45-23-46-34)33(35(42)43)29(37)14-16-36(9-2)24(3)40/h11-13,17-19,28-29,33H,8-10,14-16,20-23H2,1-7H3/p+1/t28-,29+,33?/m1/s1
• InChIKey: NYFOVXHJVPJINJ-GIILZSEGSA-O
• XLogP: 4.19
• TPSA: 108.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.81
LogP ≤ 5	4.19
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)-2-[2-[acetyl(ethyl)amino]ethyl]-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium?

The IUPAC name of [3-[[2-[(2S,4S)-2-[2-[acetyl(ethyl)amino]ethyl]-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium (CID 54136703) is [3-[[2-[(2S,4S)-2-[2-[acetyl(ethyl)amino]ethyl]-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium.

What is the SMILES notation for [3-[[2-[(2S,4S)-2-[2-[acetyl(ethyl)amino]ethyl]-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium?

The canonical SMILES for [3-[[2-[(2S,4S)-2-[2-[acetyl(ethyl)amino]ethyl]-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium is CCCCN(C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)C(C(=O)O)[C@@H]1CCN(CC)C(C)=O)c1cccc(C[N+](C)(C)C)c1.

What is the InChIKey of [3-[[2-[(2S,4S)-2-[2-[acetyl(ethyl)amino]ethyl]-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium?

The InChIKey is NYFOVXHJVPJINJ-GIILZSEGSA-O. The full InChI is InChI=1S/C35H50N4O7/c1-8-10-15-38(27-13-11-12-25(17-27)22-39(4,5)6)32(41)21-37-20-28(26-18-30(44-7)34-31(19-26)45-23-46-34)33(35(42)43)29(37)14-16-36(9-2)24(3)40/h11-13,17-19,28-29,33H,8-10,14-16,20-23H2,1-7H3/p+1/t28-,29+,33?/m1/s1.

What are the key properties of [3-[[2-[(2S,4S)-2-[2-[acetyl(ethyl)amino]ethyl]-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium?

[3-[[2-[(2S,4S)-2-[2-[acetyl(ethyl)amino]ethyl]-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium has a molecular weight of 639.81 g/mol, XLogP of 4.19, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[2-[(2S,4S)-2-[2-[acetyl(ethyl)amino]ethyl]-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium is sourced from PubChem (CID 54136703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).