(2S,4S)-2-[2-[acetyl(methyl)amino]ethyl]-1-[2-(N-butyl-3-ethylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid

C32H43N3O7 — CID 54455010

About (2S,4S)-2-[2-[acetyl(methyl)amino]ethyl]-1-[2-(N-butyl-3-ethylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid

(2S,4S)-2-[2-[acetyl(methyl)amino]ethyl]-1-[2-(N-butyl-3-ethylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid (PubChem CID 54455010) has the molecular formula C32H43N3O7 and a molecular weight of 581.71 g/mol. Its IUPAC name is (2S,4S)-2-[2-[acetyl(methyl)amino]ethyl]-1-[2-(N-butyl-3-ethylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S)-2-[2-[acetyl(methyl)amino]ethyl]-1-[2-(N-butyl-3-ethylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
• PubChem CID: 54455010
• Molecular Formula: C32H43N3O7
• Molecular Weight: 581.71 g/mol
• Exact Mass: 581.31
• IUPAC Name: (2S,4S)-2-[2-[acetyl(methyl)amino]ethyl]-1-[2-(N-butyl-3-ethylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)C(C(=O)O)[C@@H]1CCN(C)C(C)=O)c1cccc(CC)c1
• InChI: InChI=1S/C32H43N3O7/c1-6-8-13-35(24-11-9-10-22(7-2)15-24)29(37)19-34-18-25(23-16-27(40-5)31-28(17-23)41-20-42-31)30(32(38)39)26(34)12-14-33(4)21(3)36/h9-11,15-17,25-26,30H,6-8,12-14,18-20H2,1-5H3,(H,38,39)/t25-,26+,30?/m1/s1
• InChIKey: WXPFCMXHFXLHHY-UFZRHRTKSA-N
• XLogP: 4.16
• TPSA: 108.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.71
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-[2-[acetyl(methyl)amino]ethyl]-1-[2-(N-butyl-3-ethylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid?

The IUPAC name of (2S,4S)-2-[2-[acetyl(methyl)amino]ethyl]-1-[2-(N-butyl-3-ethylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid (CID 54455010) is (2S,4S)-2-[2-[acetyl(methyl)amino]ethyl]-1-[2-(N-butyl-3-ethylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (2S,4S)-2-[2-[acetyl(methyl)amino]ethyl]-1-[2-(N-butyl-3-ethylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid?

The canonical SMILES for (2S,4S)-2-[2-[acetyl(methyl)amino]ethyl]-1-[2-(N-butyl-3-ethylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid is CCCCN(C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)C(C(=O)O)[C@@H]1CCN(C)C(C)=O)c1cccc(CC)c1.

What is the InChIKey of (2S,4S)-2-[2-[acetyl(methyl)amino]ethyl]-1-[2-(N-butyl-3-ethylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid?

The InChIKey is WXPFCMXHFXLHHY-UFZRHRTKSA-N. The full InChI is InChI=1S/C32H43N3O7/c1-6-8-13-35(24-11-9-10-22(7-2)15-24)29(37)19-34-18-25(23-16-27(40-5)31-28(17-23)41-20-42-31)30(32(38)39)26(34)12-14-33(4)21(3)36/h9-11,15-17,25-26,30H,6-8,12-14,18-20H2,1-5H3,(H,38,39)/t25-,26+,30?/m1/s1.

What are the key properties of (2S,4S)-2-[2-[acetyl(methyl)amino]ethyl]-1-[2-(N-butyl-3-ethylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid?

(2S,4S)-2-[2-[acetyl(methyl)amino]ethyl]-1-[2-(N-butyl-3-ethylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 581.71 g/mol, XLogP of 4.16, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-2-[2-[acetyl(methyl)amino]ethyl]-1-[2-(N-butyl-3-ethylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 54455010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).