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

C31H39N5O5 — CID 54000106

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

(2S,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-[2-(1-methylimidazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 54000106) has the molecular formula C31H39N5O5 and a molecular weight of 561.68 g/mol. Its IUPAC name is (2S,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-[2-(1-methylimidazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-[2-(1-methylimidazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 54000106
• Molecular Formula: C31H39N5O5
• Molecular Weight: 561.68 g/mol
• Exact Mass: 561.30
• IUPAC Name: (2S,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-[2-(1-methylimidazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)C(C(=O)O)[C@@H]1CCc1nccn1C)c1cccc(CN)c1
• InChI: InChI=1S/C31H39N5O5/c1-3-4-13-36(23-7-5-6-21(15-23)17-32)29(37)19-35-18-24(22-8-10-26-27(16-22)41-20-40-26)30(31(38)39)25(35)9-11-28-33-12-14-34(28)2/h5-8,10,12,14-16,24-25,30H,3-4,9,11,13,17-20,32H2,1-2H3,(H,38,39)/t24-,25+,30?/m1/s1
• InChIKey: KKYHHTLWRMMBHP-SVYDGNIISA-N
• XLogP: 3.54
• TPSA: 123.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.68
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-[2-(1-methylimidazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid (CID 54000106) is (2S,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-[2-(1-methylimidazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (2S,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-[2-(1-methylimidazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid is CCCCN(C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)C(C(=O)O)[C@@H]1CCc1nccn1C)c1cccc(CN)c1.

What is the InChIKey of (2S,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-[2-(1-methylimidazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid?

The InChIKey is KKYHHTLWRMMBHP-SVYDGNIISA-N. The full InChI is InChI=1S/C31H39N5O5/c1-3-4-13-36(23-7-5-6-21(15-23)17-32)29(37)19-35-18-24(22-8-10-26-27(16-22)41-20-40-26)30(31(38)39)25(35)9-11-28-33-12-14-34(28)2/h5-8,10,12,14-16,24-25,30H,3-4,9,11,13,17-20,32H2,1-2H3,(H,38,39)/t24-,25+,30?/m1/s1.

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

(2S,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-[2-(1-methylimidazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 561.68 g/mol, XLogP of 3.54, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-[2-(1-methylimidazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 54000106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).