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

C28H43N3O8 — CID 58848868

About (2S,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-2-[2-(1,3-dioxolan-2-yl)ethyl]-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)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid (PubChem CID 58848868) has the molecular formula C28H43N3O8 and a molecular weight of 549.67 g/mol. Its IUPAC name is (2S,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-2-[2-(1,3-dioxolan-2-yl)ethyl]-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)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
• PubChem CID: 58848868
• Molecular Formula: C28H43N3O8
• Molecular Weight: 549.67 g/mol
• Exact Mass: 549.31
• IUPAC Name: (2S,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-2-[2-(1,3-dioxolan-2-yl)ethyl]-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]1CCC1OCCO1
• InChI: InChI=1S/C28H43N3O8/c1-3-4-10-30(11-6-5-9-29)24(32)17-31-16-20(19-14-22(35-2)27-23(15-19)38-18-39-27)26(28(33)34)21(31)7-8-25-36-12-13-37-25/h14-15,20-21,25-26H,3-13,16-18,29H2,1-2H3,(H,33,34)/t20-,21+,26-/m1/s1
• InChIKey: LCMUNKKDYKGUAH-YZIHRLCOSA-N
• XLogP: 2.41
• TPSA: 133.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.67
LogP ≤ 5	2.41
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)ethyl]-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)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid (CID 58848868) is (2S,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-2-[2-(1,3-dioxolan-2-yl)ethyl]-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)ethyl]-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)ethyl]-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]1CCC1OCCO1.

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

The InChIKey is LCMUNKKDYKGUAH-YZIHRLCOSA-N. The full InChI is InChI=1S/C28H43N3O8/c1-3-4-10-30(11-6-5-9-29)24(32)17-31-16-20(19-14-22(35-2)27-23(15-19)38-18-39-27)26(28(33)34)21(31)7-8-25-36-12-13-37-25/h14-15,20-21,25-26H,3-13,16-18,29H2,1-2H3,(H,33,34)/t20-,21+,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)ethyl]-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)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 549.67 g/mol, XLogP of 2.41, 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)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58848868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).