(2R,4S)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-oxopyrrolidin-1-yl)methyl]pyrrolidine-3-carboxylic acid

C29H36N4O5 — CID 54424534

About (2R,4S)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-oxopyrrolidin-1-yl)methyl]pyrrolidine-3-carboxylic acid

(2R,4S)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-oxopyrrolidin-1-yl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 54424534) has the molecular formula C29H36N4O5 and a molecular weight of 520.63 g/mol. Its IUPAC name is (2R,4S)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-oxopyrrolidin-1-yl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4S)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-oxopyrrolidin-1-yl)methyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 54424534
• Molecular Formula: C29H36N4O5
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.27
• IUPAC Name: (2R,4S)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-oxopyrrolidin-1-yl)methyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)C(C(=O)O)[C@@H]1CN1CCCC1=O)c1cccnc1
• InChI: InChI=1S/C29H36N4O5/c1-2-3-13-33(22-6-4-11-30-16-22)27(35)19-32-17-23(20-8-9-25-21(15-20)10-14-38-25)28(29(36)37)24(32)18-31-12-5-7-26(31)34/h4,6,8-9,11,15-16,23-24,28H,2-3,5,7,10,12-14,17-19H2,1H3,(H,36,37)/t23-,24+,28?/m1/s1
• InChIKey: WDDKDXNBZWJDFD-TYZCMFQESA-N
• XLogP: 2.94
• TPSA: 103.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2R,4S)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-oxopyrrolidin-1-yl)methyl]pyrrolidine-3-carboxylic acid (CID 54424534) is (2R,4S)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-oxopyrrolidin-1-yl)methyl]pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (2R,4S)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-oxopyrrolidin-1-yl)methyl]pyrrolidine-3-carboxylic acid is CCCCN(C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)C(C(=O)O)[C@@H]1CN1CCCC1=O)c1cccnc1.

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

The InChIKey is WDDKDXNBZWJDFD-TYZCMFQESA-N. The full InChI is InChI=1S/C29H36N4O5/c1-2-3-13-33(22-6-4-11-30-16-22)27(35)19-32-17-23(20-8-9-25-21(15-20)10-14-38-25)28(29(36)37)24(32)18-31-12-5-7-26(31)34/h4,6,8-9,11,15-16,23-24,28H,2-3,5,7,10,12-14,17-19H2,1H3,(H,36,37)/t23-,24+,28?/m1/s1.

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

(2R,4S)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-oxopyrrolidin-1-yl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 520.63 g/mol, XLogP of 2.94, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-oxopyrrolidin-1-yl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 54424534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).