(2S,3R,4S)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-(2-imidazol-1-ylethyl)pyrrolidine-3-carboxylic acid

C27H38N4O7 — CID 71107123

About (2S,3R,4S)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-(2-imidazol-1-ylethyl)pyrrolidine-3-carboxylic acid

(2S,3R,4S)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-(2-imidazol-1-ylethyl)pyrrolidine-3-carboxylic acid (PubChem CID 71107123) has the molecular formula C27H38N4O7 and a molecular weight of 530.62 g/mol. Its IUPAC name is (2S,3R,4S)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-(2-imidazol-1-ylethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4S)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-(2-imidazol-1-ylethyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 71107123
• Molecular Formula: C27H38N4O7
• Molecular Weight: 530.62 g/mol
• Exact Mass: 530.27
• IUPAC Name: (2S,3R,4S)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-(2-imidazol-1-ylethyl)pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCCO)C(=O)CN1C[C@H](c2cc(CO)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCn1ccnc1
• InChI: InChI=1S/C27H38N4O7/c1-2-3-7-30(8-4-11-32)24(34)15-31-14-21(19-12-20(16-33)26-23(13-19)37-18-38-26)25(27(35)36)22(31)5-9-29-10-6-28-17-29/h6,10,12-13,17,21-22,25,32-33H,2-5,7-9,11,14-16,18H2,1H3,(H,35,36)/t21-,22+,25-/m1/s1
• InChIKey: AOQCDUAPYCSVLT-OTNCWRBYSA-N
• XLogP: 1.67
• TPSA: 137.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.62
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-(2-imidazol-1-ylethyl)pyrrolidine-3-carboxylic acid?

The IUPAC name of (2S,3R,4S)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-(2-imidazol-1-ylethyl)pyrrolidine-3-carboxylic acid (CID 71107123) is (2S,3R,4S)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-(2-imidazol-1-ylethyl)pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (2S,3R,4S)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-(2-imidazol-1-ylethyl)pyrrolidine-3-carboxylic acid?

The canonical SMILES for (2S,3R,4S)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-(2-imidazol-1-ylethyl)pyrrolidine-3-carboxylic acid is CCCCN(CCCO)C(=O)CN1C[C@H](c2cc(CO)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCn1ccnc1.

What is the InChIKey of (2S,3R,4S)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-(2-imidazol-1-ylethyl)pyrrolidine-3-carboxylic acid?

The InChIKey is AOQCDUAPYCSVLT-OTNCWRBYSA-N. The full InChI is InChI=1S/C27H38N4O7/c1-2-3-7-30(8-4-11-32)24(34)15-31-14-21(19-12-20(16-33)26-23(13-19)37-18-38-26)25(27(35)36)22(31)5-9-29-10-6-28-17-29/h6,10,12-13,17,21-22,25,32-33H,2-5,7-9,11,14-16,18H2,1H3,(H,35,36)/t21-,22+,25-/m1/s1.

What are the key properties of (2S,3R,4S)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-(2-imidazol-1-ylethyl)pyrrolidine-3-carboxylic acid?

(2S,3R,4S)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-(2-imidazol-1-ylethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 530.62 g/mol, XLogP of 1.67, 14 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-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-(2-imidazol-1-ylethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 71107123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).