1-[6-amino-4-(2-aminoethyl)-3-oxohexyl]-1-[[(2S)-2-aminopropanoyl]amino]-3-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]urea

C32H43N7O4 — CID 160624717

About 1-[6-amino-4-(2-aminoethyl)-3-oxohexyl]-1-[[(2S)-2-aminopropanoyl]amino]-3-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]urea

1-[6-amino-4-(2-aminoethyl)-3-oxohexyl]-1-[[(2S)-2-aminopropanoyl]amino]-3-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]urea (PubChem CID 160624717) has the molecular formula C32H43N7O4 and a molecular weight of 589.74 g/mol. Its IUPAC name is 1-[6-amino-4-(2-aminoethyl)-3-oxohexyl]-1-[[(2S)-2-aminopropanoyl]amino]-3-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]urea.

Molecular Properties

• Compound Name: 1-[6-amino-4-(2-aminoethyl)-3-oxohexyl]-1-[[(2S)-2-aminopropanoyl]amino]-3-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]urea
• PubChem CID: 160624717
• Molecular Formula: C32H43N7O4
• Molecular Weight: 589.74 g/mol
• Exact Mass: 589.34
• IUPAC Name: 1-[6-amino-4-(2-aminoethyl)-3-oxohexyl]-1-[[(2S)-2-aminopropanoyl]amino]-3-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]urea
• SMILES: C[C@H](N)C(=O)NN(CCC(=O)C(CCN)CCN)C(=O)N[C@@H](CCc1ccccc1)C(=O)Cc1cnc2ccccc2c1
• InChI: InChI=1S/C32H43N7O4/c1-22(35)31(42)38-39(18-15-29(40)25(13-16-33)14-17-34)32(43)37-28(12-11-23-7-3-2-4-8-23)30(41)20-24-19-26-9-5-6-10-27(26)36-21-24/h2-10,19,21-22,25,28H,11-18,20,33-35H2,1H3,(H,37,43)(H,38,42)/t22-,28-/m0/s1
• InChIKey: JMUUQDDJPHKUKP-DWACAAAGSA-N
• XLogP: 2.01
• TPSA: 186.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.74
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-amino-4-(2-aminoethyl)-3-oxohexyl]-1-[[(2S)-2-aminopropanoyl]amino]-3-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]urea?

The IUPAC name of 1-[6-amino-4-(2-aminoethyl)-3-oxohexyl]-1-[[(2S)-2-aminopropanoyl]amino]-3-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]urea (CID 160624717) is 1-[6-amino-4-(2-aminoethyl)-3-oxohexyl]-1-[[(2S)-2-aminopropanoyl]amino]-3-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]urea.

What is the SMILES notation for 1-[6-amino-4-(2-aminoethyl)-3-oxohexyl]-1-[[(2S)-2-aminopropanoyl]amino]-3-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]urea?

The canonical SMILES for 1-[6-amino-4-(2-aminoethyl)-3-oxohexyl]-1-[[(2S)-2-aminopropanoyl]amino]-3-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]urea is C[C@H](N)C(=O)NN(CCC(=O)C(CCN)CCN)C(=O)N[C@@H](CCc1ccccc1)C(=O)Cc1cnc2ccccc2c1.

What is the InChIKey of 1-[6-amino-4-(2-aminoethyl)-3-oxohexyl]-1-[[(2S)-2-aminopropanoyl]amino]-3-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]urea?

The InChIKey is JMUUQDDJPHKUKP-DWACAAAGSA-N. The full InChI is InChI=1S/C32H43N7O4/c1-22(35)31(42)38-39(18-15-29(40)25(13-16-33)14-17-34)32(43)37-28(12-11-23-7-3-2-4-8-23)30(41)20-24-19-26-9-5-6-10-27(26)36-21-24/h2-10,19,21-22,25,28H,11-18,20,33-35H2,1H3,(H,37,43)(H,38,42)/t22-,28-/m0/s1.

What are the key properties of 1-[6-amino-4-(2-aminoethyl)-3-oxohexyl]-1-[[(2S)-2-aminopropanoyl]amino]-3-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]urea?

1-[6-amino-4-(2-aminoethyl)-3-oxohexyl]-1-[[(2S)-2-aminopropanoyl]amino]-3-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]urea has a molecular weight of 589.74 g/mol, XLogP of 2.01, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-amino-4-(2-aminoethyl)-3-oxohexyl]-1-[[(2S)-2-aminopropanoyl]amino]-3-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]urea is sourced from PubChem (CID 160624717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).