3-[butyl-[2-[(2S,3R,4S)-3-carboxy-2-[2-(methanesulfonamido)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium

C28H47N4O8S+ — CID 58849233

About 3-[butyl-[2-[(2S,3R,4S)-3-carboxy-2-[2-(methanesulfonamido)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium

3-[butyl-[2-[(2S,3R,4S)-3-carboxy-2-[2-(methanesulfonamido)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium (PubChem CID 58849233) has the molecular formula C28H47N4O8S+ and a molecular weight of 599.77 g/mol. Its IUPAC name is 3-[butyl-[2-[(2S,3R,4S)-3-carboxy-2-[2-(methanesulfonamido)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium.

Molecular Properties

• Compound Name: 3-[butyl-[2-[(2S,3R,4S)-3-carboxy-2-[2-(methanesulfonamido)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium
• PubChem CID: 58849233
• Molecular Formula: C28H47N4O8S+
• Molecular Weight: 599.77 g/mol
• Exact Mass: 599.31
• IUPAC Name: 3-[butyl-[2-[(2S,3R,4S)-3-carboxy-2-[2-(methanesulfonamido)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium
• SMILES: CCCCN(CCC[N+](C)(C)C)C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCNS(C)(=O)=O
• InChI: InChI=1S/C28H46N4O8S/c1-7-8-12-30(13-9-14-32(2,3)4)25(33)18-31-17-21(20-15-23(38-5)27-24(16-20)39-19-40-27)26(28(34)35)22(31)10-11-29-41(6,36)37/h15-16,21-22,26,29H,7-14,17-19H2,1-6H3/p+1/t21-,22+,26-/m1/s1
• InChIKey: DWXUPAQJIQXTLZ-TVZXLZGTSA-O
• XLogP: 1.56
• TPSA: 134.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.77
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[butyl-[2-[(2S,3R,4S)-3-carboxy-2-[2-(methanesulfonamido)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium?

The IUPAC name of 3-[butyl-[2-[(2S,3R,4S)-3-carboxy-2-[2-(methanesulfonamido)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium (CID 58849233) is 3-[butyl-[2-[(2S,3R,4S)-3-carboxy-2-[2-(methanesulfonamido)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium.

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

The canonical SMILES for 3-[butyl-[2-[(2S,3R,4S)-3-carboxy-2-[2-(methanesulfonamido)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium is CCCCN(CCC[N+](C)(C)C)C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCNS(C)(=O)=O.

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

The InChIKey is DWXUPAQJIQXTLZ-TVZXLZGTSA-O. The full InChI is InChI=1S/C28H46N4O8S/c1-7-8-12-30(13-9-14-32(2,3)4)25(33)18-31-17-21(20-15-23(38-5)27-24(16-20)39-19-40-27)26(28(34)35)22(31)10-11-29-41(6,36)37/h15-16,21-22,26,29H,7-14,17-19H2,1-6H3/p+1/t21-,22+,26-/m1/s1.

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

3-[butyl-[2-[(2S,3R,4S)-3-carboxy-2-[2-(methanesulfonamido)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium has a molecular weight of 599.77 g/mol, XLogP of 1.56, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[butyl-[2-[(2S,3R,4S)-3-carboxy-2-[2-(methanesulfonamido)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium is sourced from PubChem (CID 58849233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).