(2S,4S)-1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid

C30H41N3O7 — CID 54006035

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

(2S,4S)-1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 54006035) has the molecular formula C30H41N3O7 and a molecular weight of 555.67 g/mol. Its IUPAC name is (2S,4S)-1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S)-1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 54006035
• Molecular Formula: C30H41N3O7
• Molecular Weight: 555.67 g/mol
• Exact Mass: 555.29
• IUPAC Name: (2S,4S)-1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCN)C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)C(C(=O)O)[C@@H]1CCc1ccccc1OC
• InChI: InChI=1S/C30H41N3O7/c1-4-5-13-32(14-12-31)27(34)18-33-17-22(21-15-25(38-3)29-26(16-21)39-19-40-29)28(30(35)36)23(33)11-10-20-8-6-7-9-24(20)37-2/h6-9,15-16,22-23,28H,4-5,10-14,17-19,31H2,1-3H3,(H,35,36)/t22-,23+,28?/m1/s1
• InChIKey: KOYHNZYSTRBZMV-UNFSCDGZSA-N
• XLogP: 3.12
• TPSA: 123.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.67
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S,4S)-1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid (CID 54006035) is (2S,4S)-1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (2S,4S)-1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid is CCCCN(CCN)C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)C(C(=O)O)[C@@H]1CCc1ccccc1OC.

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

The InChIKey is KOYHNZYSTRBZMV-UNFSCDGZSA-N. The full InChI is InChI=1S/C30H41N3O7/c1-4-5-13-32(14-12-31)27(34)18-33-17-22(21-15-25(38-3)29-26(16-21)39-19-40-29)28(30(35)36)23(33)11-10-20-8-6-7-9-24(20)37-2/h6-9,15-16,22-23,28H,4-5,10-14,17-19,31H2,1-3H3,(H,35,36)/t22-,23+,28?/m1/s1.

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

(2S,4S)-1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 555.67 g/mol, XLogP of 3.12, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 54006035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).