(2S)-2-[[amino-[2-[2-aminoethyl-[2-(2-aminoethylamino)ethyl]amino]-2-oxoethyl]carbamoyl]amino]-4-phenyl-N-quinolin-3-ylbutanamide

C28H39N9O3 — CID 69283443

About (2S)-2-[[amino-[2-[2-aminoethyl-[2-(2-aminoethylamino)ethyl]amino]-2-oxoethyl]carbamoyl]amino]-4-phenyl-N-quinolin-3-ylbutanamide

(2S)-2-[[amino-[2-[2-aminoethyl-[2-(2-aminoethylamino)ethyl]amino]-2-oxoethyl]carbamoyl]amino]-4-phenyl-N-quinolin-3-ylbutanamide (PubChem CID 69283443) has the molecular formula C28H39N9O3 and a molecular weight of 549.68 g/mol. Its IUPAC name is (2S)-2-[[amino-[2-[2-aminoethyl-[2-(2-aminoethylamino)ethyl]amino]-2-oxoethyl]carbamoyl]amino]-4-phenyl-N-quinolin-3-ylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[[amino-[2-[2-aminoethyl-[2-(2-aminoethylamino)ethyl]amino]-2-oxoethyl]carbamoyl]amino]-4-phenyl-N-quinolin-3-ylbutanamide
• PubChem CID: 69283443
• Molecular Formula: C28H39N9O3
• Molecular Weight: 549.68 g/mol
• Exact Mass: 549.32
• IUPAC Name: (2S)-2-[[amino-[2-[2-aminoethyl-[2-(2-aminoethylamino)ethyl]amino]-2-oxoethyl]carbamoyl]amino]-4-phenyl-N-quinolin-3-ylbutanamide
• SMILES: NCCNCCN(CCN)C(=O)CN(N)C(=O)N[C@@H](CCc1ccccc1)C(=O)Nc1cnc2ccccc2c1
• InChI: InChI=1S/C28H39N9O3/c29-12-14-32-15-17-36(16-13-30)26(38)20-37(31)28(40)35-25(11-10-21-6-2-1-3-7-21)27(39)34-23-18-22-8-4-5-9-24(22)33-19-23/h1-9,18-19,25,32H,10-17,20,29-31H2,(H,34,39)(H,35,40)/t25-/m0/s1
• InChIKey: YKAHCRXCZIVIJW-VWLOTQADSA-N
• XLogP: 0.40
• TPSA: 184.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.68
LogP ≤ 5	0.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[amino-[2-[2-aminoethyl-[2-(2-aminoethylamino)ethyl]amino]-2-oxoethyl]carbamoyl]amino]-4-phenyl-N-quinolin-3-ylbutanamide?

The IUPAC name of (2S)-2-[[amino-[2-[2-aminoethyl-[2-(2-aminoethylamino)ethyl]amino]-2-oxoethyl]carbamoyl]amino]-4-phenyl-N-quinolin-3-ylbutanamide (CID 69283443) is (2S)-2-[[amino-[2-[2-aminoethyl-[2-(2-aminoethylamino)ethyl]amino]-2-oxoethyl]carbamoyl]amino]-4-phenyl-N-quinolin-3-ylbutanamide.

What is the SMILES notation for (2S)-2-[[amino-[2-[2-aminoethyl-[2-(2-aminoethylamino)ethyl]amino]-2-oxoethyl]carbamoyl]amino]-4-phenyl-N-quinolin-3-ylbutanamide?

The canonical SMILES for (2S)-2-[[amino-[2-[2-aminoethyl-[2-(2-aminoethylamino)ethyl]amino]-2-oxoethyl]carbamoyl]amino]-4-phenyl-N-quinolin-3-ylbutanamide is NCCNCCN(CCN)C(=O)CN(N)C(=O)N[C@@H](CCc1ccccc1)C(=O)Nc1cnc2ccccc2c1.

What is the InChIKey of (2S)-2-[[amino-[2-[2-aminoethyl-[2-(2-aminoethylamino)ethyl]amino]-2-oxoethyl]carbamoyl]amino]-4-phenyl-N-quinolin-3-ylbutanamide?

The InChIKey is YKAHCRXCZIVIJW-VWLOTQADSA-N. The full InChI is InChI=1S/C28H39N9O3/c29-12-14-32-15-17-36(16-13-30)26(38)20-37(31)28(40)35-25(11-10-21-6-2-1-3-7-21)27(39)34-23-18-22-8-4-5-9-24(22)33-19-23/h1-9,18-19,25,32H,10-17,20,29-31H2,(H,34,39)(H,35,40)/t25-/m0/s1.

What are the key properties of (2S)-2-[[amino-[2-[2-aminoethyl-[2-(2-aminoethylamino)ethyl]amino]-2-oxoethyl]carbamoyl]amino]-4-phenyl-N-quinolin-3-ylbutanamide?

(2S)-2-[[amino-[2-[2-aminoethyl-[2-(2-aminoethylamino)ethyl]amino]-2-oxoethyl]carbamoyl]amino]-4-phenyl-N-quinolin-3-ylbutanamide has a molecular weight of 549.68 g/mol, XLogP of 0.40, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[amino-[2-[2-aminoethyl-[2-(2-aminoethylamino)ethyl]amino]-2-oxoethyl]carbamoyl]amino]-4-phenyl-N-quinolin-3-ylbutanamide is sourced from PubChem (CID 69283443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).