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

C29H45N5O5 — CID 54022531

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

(2S,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-methyl-2-oxo-1,3-diazinan-1-yl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 54022531) has the molecular formula C29H45N5O5 and a molecular weight of 543.71 g/mol. Its IUPAC name is (2S,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-methyl-2-oxo-1,3-diazinan-1-yl)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-methyl-2-oxo-1,3-diazinan-1-yl)ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 54022531
• Molecular Formula: C29H45N5O5
• Molecular Weight: 543.71 g/mol
• Exact Mass: 543.34
• IUPAC Name: (2S,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-methyl-2-oxo-1,3-diazinan-1-yl)ethyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCCN)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)C(C(=O)O)[C@@H]1CCN1CCCN(C)C1=O
• InChI: InChI=1S/C29H45N5O5/c1-3-4-13-32(14-5-11-30)26(35)20-34-19-23(21-7-8-25-22(18-21)10-17-39-25)27(28(36)37)24(34)9-16-33-15-6-12-31(2)29(33)38/h7-8,18,23-24,27H,3-6,9-17,19-20,30H2,1-2H3,(H,36,37)/t23-,24+,27?/m1/s1
• InChIKey: KZXQXWPXIFSWPQ-AVPLEESXSA-N
• XLogP: 2.22
• TPSA: 119.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.71
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-methyl-2-oxo-1,3-diazinan-1-yl)ethyl]pyrrolidine-3-carboxylic acid (CID 54022531) is (2S,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-methyl-2-oxo-1,3-diazinan-1-yl)ethyl]pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (2S,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-methyl-2-oxo-1,3-diazinan-1-yl)ethyl]pyrrolidine-3-carboxylic acid is CCCCN(CCCN)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)C(C(=O)O)[C@@H]1CCN1CCCN(C)C1=O.

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

The InChIKey is KZXQXWPXIFSWPQ-AVPLEESXSA-N. The full InChI is InChI=1S/C29H45N5O5/c1-3-4-13-32(14-5-11-30)26(35)20-34-19-23(21-7-8-25-22(18-21)10-17-39-25)27(28(36)37)24(34)9-16-33-15-6-12-31(2)29(33)38/h7-8,18,23-24,27H,3-6,9-17,19-20,30H2,1-2H3,(H,36,37)/t23-,24+,27?/m1/s1.

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

(2S,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-methyl-2-oxo-1,3-diazinan-1-yl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 543.71 g/mol, XLogP of 2.22, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-methyl-2-oxo-1,3-diazinan-1-yl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 54022531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).