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

C30H36N4O6 — CID 54288394

About (2S,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-[2-(1,3-oxazol-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-(1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 54288394) has the molecular formula C30H36N4O6 and a molecular weight of 548.64 g/mol. Its IUPAC name is (2S,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-[2-(1,3-oxazol-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-(1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 54288394
• Molecular Formula: C30H36N4O6
• Molecular Weight: 548.64 g/mol
• Exact Mass: 548.26
• IUPAC Name: (2S,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-[2-(1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)C(C(=O)O)[C@@H]1CCc1ncco1)c1cccc(CN)c1
• InChI: InChI=1S/C30H36N4O6/c1-2-3-12-34(22-6-4-5-20(14-22)16-31)28(35)18-33-17-23(21-7-9-25-26(15-21)40-19-39-25)29(30(36)37)24(33)8-10-27-32-11-13-38-27/h4-7,9,11,13-15,23-24,29H,2-3,8,10,12,16-19,31H2,1H3,(H,36,37)/t23-,24+,29?/m1/s1
• InChIKey: RVUDSDQOQGMDCK-LLZOBTIZSA-N
• XLogP: 3.80
• TPSA: 131.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.64
LogP ≤ 5	3.80
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-(1,3-oxazol-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-(1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid (CID 54288394) is (2S,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-[2-(1,3-oxazol-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-(1,3-oxazol-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-(1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid is CCCCN(C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)C(C(=O)O)[C@@H]1CCc1ncco1)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-(1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid?

The InChIKey is RVUDSDQOQGMDCK-LLZOBTIZSA-N. The full InChI is InChI=1S/C30H36N4O6/c1-2-3-12-34(22-6-4-5-20(14-22)16-31)28(35)18-33-17-23(21-7-9-25-26(15-21)40-19-39-25)29(30(36)37)24(33)8-10-27-32-11-13-38-27/h4-7,9,11,13-15,23-24,29H,2-3,8,10,12,16-19,31H2,1H3,(H,36,37)/t23-,24+,29?/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-(1,3-oxazol-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-(1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 548.64 g/mol, XLogP of 3.80, 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-(1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 54288394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).