(2S,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid

C30H47N3O8 — CID 58848849

About (2S,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid

(2S,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid (PubChem CID 58848849) has the molecular formula C30H47N3O8 and a molecular weight of 577.72 g/mol. Its IUPAC name is (2S,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
• PubChem CID: 58848849
• Molecular Formula: C30H47N3O8
• Molecular Weight: 577.72 g/mol
• Exact Mass: 577.34
• IUPAC Name: (2S,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCCCN)C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CC(C)(C)C1OCCO1
• InChI: InChI=1S/C30H47N3O8/c1-5-6-10-32(11-8-7-9-31)25(34)18-33-17-21(20-14-23(37-4)27-24(15-20)40-19-41-27)26(28(35)36)22(33)16-30(2,3)29-38-12-13-39-29/h14-15,21-22,26,29H,5-13,16-19,31H2,1-4H3,(H,35,36)/t21-,22+,26-/m1/s1
• InChIKey: NOUXXGZKJWFYFI-TVZXLZGTSA-N
• XLogP: 3.05
• TPSA: 133.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.72
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid?

The IUPAC name of (2S,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid (CID 58848849) is (2S,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (2S,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid?

The canonical SMILES for (2S,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid is CCCCN(CCCCN)C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CC(C)(C)C1OCCO1.

What is the InChIKey of (2S,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid?

The InChIKey is NOUXXGZKJWFYFI-TVZXLZGTSA-N. The full InChI is InChI=1S/C30H47N3O8/c1-5-6-10-32(11-8-7-9-31)25(34)18-33-17-21(20-14-23(37-4)27-24(15-20)40-19-41-27)26(28(35)36)22(33)16-30(2,3)29-38-12-13-39-29/h14-15,21-22,26,29H,5-13,16-19,31H2,1-4H3,(H,35,36)/t21-,22+,26-/m1/s1.

What are the key properties of (2S,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid?

(2S,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 577.72 g/mol, XLogP of 3.05, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58848849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).