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

C34H41N3O7 — CID 71107806

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

(2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-[2-[2-(hydroxymethyl)phenoxy]ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 71107806) has the molecular formula C34H41N3O7 and a molecular weight of 603.72 g/mol. Its IUPAC name is (2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(1,3-benzodioxol-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-(1,3-benzodioxol-5-yl)-2-[2-[2-(hydroxymethyl)phenoxy]ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 71107806
• Molecular Formula: C34H41N3O7
• Molecular Weight: 603.72 g/mol
• Exact Mass: 603.29
• IUPAC Name: (2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-[2-[2-(hydroxymethyl)phenoxy]ethyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCOc1ccccc1CO)c1cccc(CN)c1
• InChI: InChI=1S/C34H41N3O7/c1-2-3-14-37(26-9-6-7-23(16-26)18-35)32(39)20-36-19-27(24-11-12-30-31(17-24)44-22-43-30)33(34(40)41)28(36)13-15-42-29-10-5-4-8-25(29)21-38/h4-12,16-17,27-28,33,38H,2-3,13-15,18-22,35H2,1H3,(H,40,41)/t27-,28+,33-/m1/s1
• InChIKey: GDWOURNPTBJBRZ-XYEMOUPBSA-N
• XLogP: 4.14
• TPSA: 134.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.72
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(1,3-benzodioxol-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-(1,3-benzodioxol-5-yl)-2-[2-[2-(hydroxymethyl)phenoxy]ethyl]pyrrolidine-3-carboxylic acid (CID 71107806) is (2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(1,3-benzodioxol-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-(1,3-benzodioxol-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-(1,3-benzodioxol-5-yl)-2-[2-[2-(hydroxymethyl)phenoxy]ethyl]pyrrolidine-3-carboxylic acid is CCCCN(C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[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-(1,3-benzodioxol-5-yl)-2-[2-[2-(hydroxymethyl)phenoxy]ethyl]pyrrolidine-3-carboxylic acid?

The InChIKey is GDWOURNPTBJBRZ-XYEMOUPBSA-N. The full InChI is InChI=1S/C34H41N3O7/c1-2-3-14-37(26-9-6-7-23(16-26)18-35)32(39)20-36-19-27(24-11-12-30-31(17-24)44-22-43-30)33(34(40)41)28(36)13-15-42-29-10-5-4-8-25(29)21-38/h4-12,16-17,27-28,33,38H,2-3,13-15,18-22,35H2,1H3,(H,40,41)/t27-,28+,33-/m1/s1.

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

(2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-[2-[2-(hydroxymethyl)phenoxy]ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 603.72 g/mol, XLogP of 4.14, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-[2-[2-(hydroxymethyl)phenoxy]ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 71107806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).