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

C26H38N4O7 — CID 54339963

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

(2R,4S)-1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[(2-oxopyrrolidin-1-yl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 54339963) has the molecular formula C26H38N4O7 and a molecular weight of 518.61 g/mol. Its IUPAC name is (2R,4S)-1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[(2-oxopyrrolidin-1-yl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4S)-1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[(2-oxopyrrolidin-1-yl)methyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 54339963
• Molecular Formula: C26H38N4O7
• Molecular Weight: 518.61 g/mol
• Exact Mass: 518.27
• IUPAC Name: (2R,4S)-1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[(2-oxopyrrolidin-1-yl)methyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCN)C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)C(C(=O)O)[C@@H]1CN1CCCC1=O
• InChI: InChI=1S/C26H38N4O7/c1-3-4-8-28(10-7-27)23(32)15-30-13-18(17-11-20(35-2)25-21(12-17)36-16-37-25)24(26(33)34)19(30)14-29-9-5-6-22(29)31/h11-12,18-19,24H,3-10,13-16,27H2,1-2H3,(H,33,34)/t18-,19+,24?/m1/s1
• InChIKey: TYFIFDUUBZMCOH-WEAPTXNRSA-N
• XLogP: 1.10
• TPSA: 134.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.61
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2R,4S)-1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[(2-oxopyrrolidin-1-yl)methyl]pyrrolidine-3-carboxylic acid (CID 54339963) is (2R,4S)-1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[(2-oxopyrrolidin-1-yl)methyl]pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (2R,4S)-1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[(2-oxopyrrolidin-1-yl)methyl]pyrrolidine-3-carboxylic acid is CCCCN(CCN)C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)C(C(=O)O)[C@@H]1CN1CCCC1=O.

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

The InChIKey is TYFIFDUUBZMCOH-WEAPTXNRSA-N. The full InChI is InChI=1S/C26H38N4O7/c1-3-4-8-28(10-7-27)23(32)15-30-13-18(17-11-20(35-2)25-21(12-17)36-16-37-25)24(26(33)34)19(30)14-29-9-5-6-22(29)31/h11-12,18-19,24H,3-10,13-16,27H2,1-2H3,(H,33,34)/t18-,19+,24?/m1/s1.

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

(2R,4S)-1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[(2-oxopyrrolidin-1-yl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 518.61 g/mol, XLogP of 1.10, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[(2-oxopyrrolidin-1-yl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 54339963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).