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

C29H40N4O5 — CID 54137490

About (2S,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxo-1-pyridinyl)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-(2-oxo-1-pyridinyl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 54137490) has the molecular formula C29H40N4O5 and a molecular weight of 524.66 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-(2-oxo-1-pyridinyl)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-(2-oxo-1-pyridinyl)ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 54137490
• Molecular Formula: C29H40N4O5
• Molecular Weight: 524.66 g/mol
• Exact Mass: 524.30
• IUPAC Name: (2S,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxo-1-pyridinyl)ethyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCCN)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)C(C(=O)O)[C@@H]1CCn1ccccc1=O
• InChI: InChI=1S/C29H40N4O5/c1-2-3-13-31(15-6-12-30)27(35)20-33-19-23(21-8-9-25-22(18-21)11-17-38-25)28(29(36)37)24(33)10-16-32-14-5-4-7-26(32)34/h4-5,7-9,14,18,23-24,28H,2-3,6,10-13,15-17,19-20,30H2,1H3,(H,36,37)/t23-,24+,28?/m1/s1
• InChIKey: NYSYHQLFCZHASR-TYZCMFQESA-N
• XLogP: 2.32
• TPSA: 118.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.66
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(2-oxo-1-pyridinyl)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-(2-oxo-1-pyridinyl)ethyl]pyrrolidine-3-carboxylic acid (CID 54137490) is (2S,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxo-1-pyridinyl)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-(2-oxo-1-pyridinyl)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-(2-oxo-1-pyridinyl)ethyl]pyrrolidine-3-carboxylic acid is CCCCN(CCCN)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)C(C(=O)O)[C@@H]1CCn1ccccc1=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-(2-oxo-1-pyridinyl)ethyl]pyrrolidine-3-carboxylic acid?

The InChIKey is NYSYHQLFCZHASR-TYZCMFQESA-N. The full InChI is InChI=1S/C29H40N4O5/c1-2-3-13-31(15-6-12-30)27(35)20-33-19-23(21-8-9-25-22(18-21)11-17-38-25)28(29(36)37)24(33)10-16-32-14-5-4-7-26(32)34/h4-5,7-9,14,18,23-24,28H,2-3,6,10-13,15-17,19-20,30H2,1H3,(H,36,37)/t23-,24+,28?/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-(2-oxo-1-pyridinyl)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-(2-oxo-1-pyridinyl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 524.66 g/mol, XLogP of 2.32, 13 rotatable bonds, 2 hydrogen bond donors, and 7 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-(2-oxo-1-pyridinyl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 54137490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).