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

C27H41N3O6 — CID 58849128

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

(2S,3R,4S)-1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 58849128) has the molecular formula C27H41N3O6 and a molecular weight of 503.64 g/mol. Its IUPAC name is (2S,3R,4S)-1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4S)-1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 58849128
• Molecular Formula: C27H41N3O6
• Molecular Weight: 503.64 g/mol
• Exact Mass: 503.30
• IUPAC Name: (2S,3R,4S)-1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCN)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCC1CCCCO1
• InChI: InChI=1S/C27H41N3O6/c1-2-3-12-29(13-11-28)25(31)17-30-16-21(19-7-10-23-24(15-19)36-18-35-23)26(27(32)33)22(30)9-8-20-6-4-5-14-34-20/h7,10,15,20-22,26H,2-6,8-9,11-14,16-18,28H2,1H3,(H,32,33)/t20?,21-,22+,26-/m1/s1
• InChIKey: VADWKXKUYSTGNL-WNJWJOMFSA-N
• XLogP: 2.82
• TPSA: 114.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.64
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S,3R,4S)-1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid (CID 58849128) is (2S,3R,4S)-1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (2S,3R,4S)-1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid is CCCCN(CCN)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCC1CCCCO1.

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

The InChIKey is VADWKXKUYSTGNL-WNJWJOMFSA-N. The full InChI is InChI=1S/C27H41N3O6/c1-2-3-12-29(13-11-28)25(31)17-30-16-21(19-7-10-23-24(15-19)36-18-35-23)26(27(32)33)22(30)9-8-20-6-4-5-14-34-20/h7,10,15,20-22,26H,2-6,8-9,11-14,16-18,28H2,1H3,(H,32,33)/t20?,21-,22+,26-/m1/s1.

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

(2S,3R,4S)-1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 503.64 g/mol, XLogP of 2.82, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S)-1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58849128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).