(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-2-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid

C27H37N3O7 — CID 58847697

About (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-2-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid

(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-2-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 58847697) has the molecular formula C27H37N3O7 and a molecular weight of 515.61 g/mol. Its IUPAC name is (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-2-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-2-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 58847697
• Molecular Formula: C27H37N3O7
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.26
• IUPAC Name: (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-2-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCCO)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCc1ncc(C)o1
• InChI: InChI=1S/C27H37N3O7/c1-3-4-10-29(11-5-12-31)25(32)16-30-15-20(19-6-8-22-23(13-19)36-17-35-22)26(27(33)34)21(30)7-9-24-28-14-18(2)37-24/h6,8,13-14,20-21,26,31H,3-5,7,9-12,15-17H2,1-2H3,(H,33,34)/t20-,21+,26-/m1/s1
• InChIKey: XAFSRIXNBWDYTJ-YZIHRLCOSA-N
• XLogP: 2.82
• TPSA: 125.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-2-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid (CID 58847697) is (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-2-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-2-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid is CCCCN(CCCO)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCc1ncc(C)o1.

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

The InChIKey is XAFSRIXNBWDYTJ-YZIHRLCOSA-N. The full InChI is InChI=1S/C27H37N3O7/c1-3-4-10-29(11-5-12-31)25(32)16-30-15-20(19-6-8-22-23(13-19)36-17-35-22)26(27(33)34)21(30)7-9-24-28-14-18(2)37-24/h6,8,13-14,20-21,26,31H,3-5,7,9-12,15-17H2,1-2H3,(H,33,34)/t20-,21+,26-/m1/s1.

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

(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-2-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 515.61 g/mol, XLogP of 2.82, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-2-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58847697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).