(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[2-(1-hydroxyisoindol-2-yl)ethyl]pyrrolidine-3-carboxylic acid

C38H44FN3O6 — CID 90938553

About (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[2-(1-hydroxyisoindol-2-yl)ethyl]pyrrolidine-3-carboxylic acid

(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[2-(1-hydroxyisoindol-2-yl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 90938553) has the molecular formula C38H44FN3O6 and a molecular weight of 657.78 g/mol. Its IUPAC name is (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[2-(1-hydroxyisoindol-2-yl)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[2-(1-hydroxyisoindol-2-yl)ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 90938553
• Molecular Formula: C38H44FN3O6
• Molecular Weight: 657.78 g/mol
• Exact Mass: 657.32
• IUPAC Name: (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[2-(1-hydroxyisoindol-2-yl)ethyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCC(CCC)N(C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCn1cc2ccccc2c1O)c1ccc(F)c(C)c1
• InChI: InChI=1S/C38H44FN3O6/c1-4-8-27(9-5-2)42(28-13-14-31(39)24(3)18-28)35(43)22-41-21-30(25-12-15-33-34(19-25)48-23-47-33)36(38(45)46)32(41)16-17-40-20-26-10-6-7-11-29(26)37(40)44/h6-7,10-15,18-20,27,30,32,36,44H,4-5,8-9,16-17,21-23H2,1-3H3,(H,45,46)/t30-,32+,36-/m1/s1
• InChIKey: DZFGFSHPBWMBKQ-ARAOOUKMSA-N
• XLogP: 7.08
• TPSA: 104.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.78
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[2-(1-hydroxyisoindol-2-yl)ethyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[2-(1-hydroxyisoindol-2-yl)ethyl]pyrrolidine-3-carboxylic acid (CID 90938553) is (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[2-(1-hydroxyisoindol-2-yl)ethyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[2-(1-hydroxyisoindol-2-yl)ethyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[2-(1-hydroxyisoindol-2-yl)ethyl]pyrrolidine-3-carboxylic acid is CCCC(CCC)N(C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCn1cc2ccccc2c1O)c1ccc(F)c(C)c1.

What is the InChIKey of (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[2-(1-hydroxyisoindol-2-yl)ethyl]pyrrolidine-3-carboxylic acid?

The InChIKey is DZFGFSHPBWMBKQ-ARAOOUKMSA-N. The full InChI is InChI=1S/C38H44FN3O6/c1-4-8-27(9-5-2)42(28-13-14-31(39)24(3)18-28)35(43)22-41-21-30(25-12-15-33-34(19-25)48-23-47-33)36(38(45)46)32(41)16-17-40-20-26-10-6-7-11-29(26)37(40)44/h6-7,10-15,18-20,27,30,32,36,44H,4-5,8-9,16-17,21-23H2,1-3H3,(H,45,46)/t30-,32+,36-/m1/s1.

What are the key properties of (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[2-(1-hydroxyisoindol-2-yl)ethyl]pyrrolidine-3-carboxylic acid?

(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[2-(1-hydroxyisoindol-2-yl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 657.78 g/mol, XLogP of 7.08, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[2-(1-hydroxyisoindol-2-yl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 90938553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).