(2S,3R,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid

C29H45N3O5 — CID 58849071

About (2S,3R,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid

(2S,3R,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 58849071) has the molecular formula C29H45N3O5 and a molecular weight of 515.70 g/mol. Its IUPAC name is (2S,3R,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 58849071
• Molecular Formula: C29H45N3O5
• Molecular Weight: 515.70 g/mol
• Exact Mass: 515.34
• IUPAC Name: (2S,3R,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCCN)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1CCC1CCCCO1
• InChI: InChI=1S/C29H45N3O5/c1-2-3-14-31(15-6-13-30)27(33)20-32-19-24(21-8-11-26-22(18-21)12-17-37-26)28(29(34)35)25(32)10-9-23-7-4-5-16-36-23/h8,11,18,23-25,28H,2-7,9-10,12-17,19-20,30H2,1H3,(H,34,35)/t23?,24-,25+,28-/m1/s1
• InChIKey: QRGHCVULNQOJCT-UYZKLLHOSA-N
• XLogP: 3.42
• TPSA: 105.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.70
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S,3R,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid (CID 58849071) is (2S,3R,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (2S,3R,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid is CCCCN(CCCN)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1CCC1CCCCO1.

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

The InChIKey is QRGHCVULNQOJCT-UYZKLLHOSA-N. The full InChI is InChI=1S/C29H45N3O5/c1-2-3-14-31(15-6-13-30)27(33)20-32-19-24(21-8-11-26-22(18-21)12-17-37-26)28(29(34)35)25(32)10-9-23-7-4-5-16-36-23/h8,11,18,23-25,28H,2-7,9-10,12-17,19-20,30H2,1H3,(H,34,35)/t23?,24-,25+,28-/m1/s1.

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

(2S,3R,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 515.70 g/mol, XLogP of 3.42, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58849071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).