(2S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-2-(2-pyrimidin-4-ylethyl)pyrrolidine-3-carboxylic acid

C27H36N4O6 — CID 54545114

About (2S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-2-(2-pyrimidin-4-ylethyl)pyrrolidine-3-carboxylic acid

(2S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-2-(2-pyrimidin-4-ylethyl)pyrrolidine-3-carboxylic acid (PubChem CID 54545114) has the molecular formula C27H36N4O6 and a molecular weight of 512.61 g/mol. Its IUPAC name is (2S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-2-(2-pyrimidin-4-ylethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-2-(2-pyrimidin-4-ylethyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 54545114
• Molecular Formula: C27H36N4O6
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.26
• IUPAC Name: (2S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-2-(2-pyrimidin-4-ylethyl)pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCCO)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)C(C(=O)O)[C@@H]1CCc1ccncn1
• InChI: InChI=1S/C27H36N4O6/c1-2-3-11-30(12-4-13-32)25(33)16-31-15-21(19-5-8-23-24(14-19)37-18-36-23)26(27(34)35)22(31)7-6-20-9-10-28-17-29-20/h5,8-10,14,17,21-22,26,32H,2-4,6-7,11-13,15-16,18H2,1H3,(H,34,35)/t21-,22+,26?/m1/s1
• InChIKey: ZFZGZLDYOHJSPM-SGNGHUOJSA-N
• XLogP: 2.32
• TPSA: 125.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-2-(2-pyrimidin-4-ylethyl)pyrrolidine-3-carboxylic acid?

The IUPAC name of (2S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-2-(2-pyrimidin-4-ylethyl)pyrrolidine-3-carboxylic acid (CID 54545114) is (2S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-2-(2-pyrimidin-4-ylethyl)pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (2S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-2-(2-pyrimidin-4-ylethyl)pyrrolidine-3-carboxylic acid?

The canonical SMILES for (2S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-2-(2-pyrimidin-4-ylethyl)pyrrolidine-3-carboxylic acid is CCCCN(CCCO)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)C(C(=O)O)[C@@H]1CCc1ccncn1.

What is the InChIKey of (2S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-2-(2-pyrimidin-4-ylethyl)pyrrolidine-3-carboxylic acid?

The InChIKey is ZFZGZLDYOHJSPM-SGNGHUOJSA-N. The full InChI is InChI=1S/C27H36N4O6/c1-2-3-11-30(12-4-13-32)25(33)16-31-15-21(19-5-8-23-24(14-19)37-18-36-23)26(27(34)35)22(31)7-6-20-9-10-28-17-29-20/h5,8-10,14,17,21-22,26,32H,2-4,6-7,11-13,15-16,18H2,1H3,(H,34,35)/t21-,22+,26?/m1/s1.

What are the key properties of (2S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-2-(2-pyrimidin-4-ylethyl)pyrrolidine-3-carboxylic acid?

(2S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-2-(2-pyrimidin-4-ylethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 512.61 g/mol, XLogP of 2.32, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-2-(2-pyrimidin-4-ylethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 54545114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).