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

C28H42N4O6 — CID 54513703

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

(2S,4S)-1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-[2-(4,4-dimethyl-2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 54513703) has the molecular formula C28H42N4O6 and a molecular weight of 530.67 g/mol. Its IUPAC name is (2S,4S)-1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-[2-(4,4-dimethyl-2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S)-1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-[2-(4,4-dimethyl-2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 54513703
• Molecular Formula: C28H42N4O6
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.31
• IUPAC Name: (2S,4S)-1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-[2-(4,4-dimethyl-2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCN)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)C(C(=O)O)[C@@H]1CCN1CC(C)(C)CC1=O
• InChI: InChI=1S/C28H42N4O6/c1-4-5-10-30(12-9-29)25(34)16-32-15-20(19-6-7-22-23(13-19)38-18-37-22)26(27(35)36)21(32)8-11-31-17-28(2,3)14-24(31)33/h6-7,13,20-21,26H,4-5,8-12,14-18,29H2,1-3H3,(H,35,36)/t20-,21+,26?/m1/s1
• InChIKey: YKXNFJUNJDZMJP-CFNLWSCMSA-N
• XLogP: 2.12
• TPSA: 125.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S,4S)-1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-[2-(4,4-dimethyl-2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid (CID 54513703) is (2S,4S)-1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-[2-(4,4-dimethyl-2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (2S,4S)-1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-[2-(4,4-dimethyl-2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid is CCCCN(CCN)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)C(C(=O)O)[C@@H]1CCN1CC(C)(C)CC1=O.

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

The InChIKey is YKXNFJUNJDZMJP-CFNLWSCMSA-N. The full InChI is InChI=1S/C28H42N4O6/c1-4-5-10-30(12-9-29)25(34)16-32-15-20(19-6-7-22-23(13-19)38-18-37-22)26(27(35)36)21(32)8-11-31-17-28(2,3)14-24(31)33/h6-7,13,20-21,26H,4-5,8-12,14-18,29H2,1-3H3,(H,35,36)/t20-,21+,26?/m1/s1.

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

(2S,4S)-1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-[2-(4,4-dimethyl-2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 530.67 g/mol, XLogP of 2.12, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-[2-(4,4-dimethyl-2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 54513703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).