(2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-(2-pyrazol-1-ylethyl)pyrrolidine-3-carboxylic acid

C31H39N5O6 — CID 71107113

About (2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-(2-pyrazol-1-ylethyl)pyrrolidine-3-carboxylic acid

(2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-(2-pyrazol-1-ylethyl)pyrrolidine-3-carboxylic acid (PubChem CID 71107113) has the molecular formula C31H39N5O6 and a molecular weight of 577.68 g/mol. Its IUPAC name is (2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-(2-pyrazol-1-ylethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-(2-pyrazol-1-ylethyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 71107113
• Molecular Formula: C31H39N5O6
• Molecular Weight: 577.68 g/mol
• Exact Mass: 577.29
• IUPAC Name: (2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-(2-pyrazol-1-ylethyl)pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(C(=O)CN1C[C@H](c2cc(CO)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCn1cccn1)c1cccc(CN)c1
• InChI: InChI=1S/C31H39N5O6/c1-2-3-11-36(24-7-4-6-21(13-24)16-32)28(38)18-34-17-25(22-14-23(19-37)30-27(15-22)41-20-42-30)29(31(39)40)26(34)8-12-35-10-5-9-33-35/h4-7,9-10,13-15,25-26,29,37H,2-3,8,11-12,16-20,32H2,1H3,(H,39,40)/t25-,26+,29-/m1/s1
• InChIKey: CXFHOUVUIXASDR-UWPQIUOOSA-N
• XLogP: 2.95
• TPSA: 143.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.68
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-(2-pyrazol-1-ylethyl)pyrrolidine-3-carboxylic acid?

The IUPAC name of (2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-(2-pyrazol-1-ylethyl)pyrrolidine-3-carboxylic acid (CID 71107113) is (2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-(2-pyrazol-1-ylethyl)pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-(2-pyrazol-1-ylethyl)pyrrolidine-3-carboxylic acid?

The canonical SMILES for (2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-(2-pyrazol-1-ylethyl)pyrrolidine-3-carboxylic acid is CCCCN(C(=O)CN1C[C@H](c2cc(CO)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCn1cccn1)c1cccc(CN)c1.

What is the InChIKey of (2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-(2-pyrazol-1-ylethyl)pyrrolidine-3-carboxylic acid?

The InChIKey is CXFHOUVUIXASDR-UWPQIUOOSA-N. The full InChI is InChI=1S/C31H39N5O6/c1-2-3-11-36(24-7-4-6-21(13-24)16-32)28(38)18-34-17-25(22-14-23(19-37)30-27(15-22)41-20-42-30)29(31(39)40)26(34)8-12-35-10-5-9-33-35/h4-7,9-10,13-15,25-26,29,37H,2-3,8,11-12,16-20,32H2,1H3,(H,39,40)/t25-,26+,29-/m1/s1.

What are the key properties of (2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-(2-pyrazol-1-ylethyl)pyrrolidine-3-carboxylic acid?

(2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-(2-pyrazol-1-ylethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 577.68 g/mol, XLogP of 2.95, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-(2-pyrazol-1-ylethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 71107113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).