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

C25H40N4O6S — CID 58848099

About (2S,3R,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(methanesulfonamido)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-(methanesulfonamido)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 58848099) has the molecular formula C25H40N4O6S and a molecular weight of 524.68 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-(methanesulfonamido)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-(methanesulfonamido)ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 58848099
• Molecular Formula: C25H40N4O6S
• Molecular Weight: 524.68 g/mol
• Exact Mass: 524.27
• IUPAC Name: (2S,3R,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(methanesulfonamido)ethyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCCN)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1CCNS(C)(=O)=O
• InChI: InChI=1S/C25H40N4O6S/c1-3-4-12-28(13-5-10-26)23(30)17-29-16-20(18-6-7-22-19(15-18)9-14-35-22)24(25(31)32)21(29)8-11-27-36(2,33)34/h6-7,15,20-21,24,27H,3-5,8-14,16-17,26H2,1-2H3,(H,31,32)/t20-,21+,24-/m1/s1
• InChIKey: BQBHBZOJBHJACB-ZFGGDYGUSA-N
• XLogP: 1.01
• TPSA: 142.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.68
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(methanesulfonamido)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-(methanesulfonamido)ethyl]pyrrolidine-3-carboxylic acid (CID 58848099) is (2S,3R,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(methanesulfonamido)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-(methanesulfonamido)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-(methanesulfonamido)ethyl]pyrrolidine-3-carboxylic acid is CCCCN(CCCN)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1CCNS(C)(=O)=O.

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-(methanesulfonamido)ethyl]pyrrolidine-3-carboxylic acid?

The InChIKey is BQBHBZOJBHJACB-ZFGGDYGUSA-N. The full InChI is InChI=1S/C25H40N4O6S/c1-3-4-12-28(13-5-10-26)23(30)17-29-16-20(18-6-7-22-19(15-18)9-14-35-22)24(25(31)32)21(29)8-11-27-36(2,33)34/h6-7,15,20-21,24,27H,3-5,8-14,16-17,26H2,1-2H3,(H,31,32)/t20-,21+,24-/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-(methanesulfonamido)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-(methanesulfonamido)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 524.68 g/mol, XLogP of 1.01, 14 rotatable bonds, 3 hydrogen bond donors, and 7 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-(methanesulfonamido)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58848099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).