(2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-[2-(hydroxymethyl)phenoxy]ethyl]pyrrolidine-3-carboxylic acid

C35H43N3O6 — CID 71107186

About (2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-[2-(hydroxymethyl)phenoxy]ethyl]pyrrolidine-3-carboxylic acid

(2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-[2-(hydroxymethyl)phenoxy]ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 71107186) has the molecular formula C35H43N3O6 and a molecular weight of 601.74 g/mol. Its IUPAC name is (2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-[2-(hydroxymethyl)phenoxy]ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-[2-(hydroxymethyl)phenoxy]ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 71107186
• Molecular Formula: C35H43N3O6
• Molecular Weight: 601.74 g/mol
• Exact Mass: 601.32
• IUPAC Name: (2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-[2-(hydroxymethyl)phenoxy]ethyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1CCOc1ccccc1CO)c1cccc(CN)c1
• InChI: InChI=1S/C35H43N3O6/c1-2-3-15-38(28-9-6-7-24(18-28)20-36)33(40)22-37-21-29(25-11-12-32-26(19-25)13-16-43-32)34(35(41)42)30(37)14-17-44-31-10-5-4-8-27(31)23-39/h4-12,18-19,29-30,34,39H,2-3,13-17,20-23,36H2,1H3,(H,41,42)/t29-,30+,34-/m1/s1
• InChIKey: QSXRCMZYTOCXIQ-LMGJUQTBSA-N
• XLogP: 4.34
• TPSA: 125.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.74
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-[2-(hydroxymethyl)phenoxy]ethyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-[2-(hydroxymethyl)phenoxy]ethyl]pyrrolidine-3-carboxylic acid (CID 71107186) is (2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-[2-(hydroxymethyl)phenoxy]ethyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-[2-(hydroxymethyl)phenoxy]ethyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-[2-(hydroxymethyl)phenoxy]ethyl]pyrrolidine-3-carboxylic acid is CCCCN(C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1CCOc1ccccc1CO)c1cccc(CN)c1.

What is the InChIKey of (2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-[2-(hydroxymethyl)phenoxy]ethyl]pyrrolidine-3-carboxylic acid?

The InChIKey is QSXRCMZYTOCXIQ-LMGJUQTBSA-N. The full InChI is InChI=1S/C35H43N3O6/c1-2-3-15-38(28-9-6-7-24(18-28)20-36)33(40)22-37-21-29(25-11-12-32-26(19-25)13-16-43-32)34(35(41)42)30(37)14-17-44-31-10-5-4-8-27(31)23-39/h4-12,18-19,29-30,34,39H,2-3,13-17,20-23,36H2,1H3,(H,41,42)/t29-,30+,34-/m1/s1.

What are the key properties of (2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-[2-(hydroxymethyl)phenoxy]ethyl]pyrrolidine-3-carboxylic acid?

(2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-[2-(hydroxymethyl)phenoxy]ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 601.74 g/mol, XLogP of 4.34, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-[2-(hydroxymethyl)phenoxy]ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 71107186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).