1-[2-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]acetyl]pyrrolidine-3-carboxylic acid

C28H30N2O6 — CID 121270745

About 1-[2-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]acetyl]pyrrolidine-3-carboxylic acid

1-[2-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 121270745) has the molecular formula C28H30N2O6 and a molecular weight of 491.56 g/mol. Its IUPAC name is 1-[2-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]acetyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 121270745
• Molecular Formula: C28H30N2O6
• Molecular Weight: 491.56 g/mol
• Exact Mass: 491.22
• IUPAC Name: 1-[2-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]acetyl]pyrrolidine-3-carboxylic acid
• SMILES: [2H]C(c1ccccc1OCC(=O)N1CCC(C(=O)O)C1)N(C(=O)c1ccc(-c2ccco2)cc1)C(C)C
• InChI: InChI=1S/C28H30N2O6/c1-19(2)30(27(32)21-11-9-20(10-12-21)24-8-5-15-35-24)17-22-6-3-4-7-25(22)36-18-26(31)29-14-13-23(16-29)28(33)34/h3-12,15,19,23H,13-14,16-18H2,1-2H3,(H,33,34)/i17D
• InChIKey: BZCMBFFIZJQRDM-OKWSDYJOSA-N
• XLogP: 4.31
• TPSA: 100.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.56
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]acetyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of 1-[2-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]acetyl]pyrrolidine-3-carboxylic acid (CID 121270745) is 1-[2-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]acetyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for 1-[2-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]acetyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for 1-[2-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]acetyl]pyrrolidine-3-carboxylic acid is [2H]C(c1ccccc1OCC(=O)N1CCC(C(=O)O)C1)N(C(=O)c1ccc(-c2ccco2)cc1)C(C)C.

What is the InChIKey of 1-[2-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]acetyl]pyrrolidine-3-carboxylic acid?

The InChIKey is BZCMBFFIZJQRDM-OKWSDYJOSA-N. The full InChI is InChI=1S/C28H30N2O6/c1-19(2)30(27(32)21-11-9-20(10-12-21)24-8-5-15-35-24)17-22-6-3-4-7-25(22)36-18-26(31)29-14-13-23(16-29)28(33)34/h3-12,15,19,23H,13-14,16-18H2,1-2H3,(H,33,34)/i17D.

What are the key properties of 1-[2-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]acetyl]pyrrolidine-3-carboxylic acid?

1-[2-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 491.56 g/mol, XLogP of 4.31, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 121270745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).