(2S,4S)-1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2,5-dihydroxypyrrol-1-yl)ethyl]pyrrolidine-3-carboxylic acid

C27H38N4O6 — CID 54422524

About (2S,4S)-1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2,5-dihydroxypyrrol-1-yl)ethyl]pyrrolidine-3-carboxylic acid

(2S,4S)-1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2,5-dihydroxypyrrol-1-yl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 54422524) has the molecular formula C27H38N4O6 and a molecular weight of 514.62 g/mol. Its IUPAC name is (2S,4S)-1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2,5-dihydroxypyrrol-1-yl)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S)-1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2,5-dihydroxypyrrol-1-yl)ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 54422524
• Molecular Formula: C27H38N4O6
• Molecular Weight: 514.62 g/mol
• Exact Mass: 514.28
• IUPAC Name: (2S,4S)-1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2,5-dihydroxypyrrol-1-yl)ethyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCN)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)C(C(=O)O)[C@@H]1CCn1c(O)ccc1O
• InChI: InChI=1S/C27H38N4O6/c1-2-3-11-29(13-10-28)25(34)17-30-16-20(18-4-5-22-19(15-18)9-14-37-22)26(27(35)36)21(30)8-12-31-23(32)6-7-24(31)33/h4-7,15,20-21,26,32-33H,2-3,8-14,16-17,28H2,1H3,(H,35,36)/t20-,21+,26?/m1/s1
• InChIKey: WBUPYWKRXUPVNV-CFNLWSCMSA-N
• XLogP: 1.98
• TPSA: 141.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.62
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S,4S)-1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2,5-dihydroxypyrrol-1-yl)ethyl]pyrrolidine-3-carboxylic acid (CID 54422524) is (2S,4S)-1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2,5-dihydroxypyrrol-1-yl)ethyl]pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (2S,4S)-1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2,5-dihydroxypyrrol-1-yl)ethyl]pyrrolidine-3-carboxylic acid is CCCCN(CCN)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)C(C(=O)O)[C@@H]1CCn1c(O)ccc1O.

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

The InChIKey is WBUPYWKRXUPVNV-CFNLWSCMSA-N. The full InChI is InChI=1S/C27H38N4O6/c1-2-3-11-29(13-10-28)25(34)17-30-16-20(18-4-5-22-19(15-18)9-14-37-22)26(27(35)36)21(30)8-12-31-23(32)6-7-24(31)33/h4-7,15,20-21,26,32-33H,2-3,8-14,16-17,28H2,1H3,(H,35,36)/t20-,21+,26?/m1/s1.

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

(2S,4S)-1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2,5-dihydroxypyrrol-1-yl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 514.62 g/mol, XLogP of 1.98, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2,5-dihydroxypyrrol-1-yl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 54422524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).