(2S)-2-amino-5-[bis(2-aminoethylamino)methylideneamino]-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pentanamide

C29H41N9O2 — CID 25124519

About (2S)-2-amino-5-[bis(2-aminoethylamino)methylideneamino]-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pentanamide

(2S)-2-amino-5-[bis(2-aminoethylamino)methylideneamino]-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pentanamide (PubChem CID 25124519) has the molecular formula C29H41N9O2 and a molecular weight of 547.71 g/mol. Its IUPAC name is (2S)-2-amino-5-[bis(2-aminoethylamino)methylideneamino]-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pentanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-5-[bis(2-aminoethylamino)methylideneamino]-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pentanamide
• PubChem CID: 25124519
• Molecular Formula: C29H41N9O2
• Molecular Weight: 547.71 g/mol
• Exact Mass: 547.34
• IUPAC Name: (2S)-2-amino-5-[bis(2-aminoethylamino)methylideneamino]-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pentanamide
• SMILES: NCCNC(=NCCC[C@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)Nc1cnc2ccccc2c1)NCCN
• InChI: InChI=1S/C29H41N9O2/c30-14-17-34-29(35-18-15-31)33-16-6-10-24(32)27(39)38-26(13-12-21-7-2-1-3-8-21)28(40)37-23-19-22-9-4-5-11-25(22)36-20-23/h1-5,7-9,11,19-20,24,26H,6,10,12-18,30-32H2,(H,37,40)(H,38,39)(H2,33,34,35)/t24-,26-/m0/s1
• InChIKey: MOIJRUUFGJMURN-AHWVRZQESA-N
• XLogP: 0.85
• TPSA: 185.57 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.71
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[bis(2-aminoethylamino)methylideneamino]-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pentanamide?

The IUPAC name of (2S)-2-amino-5-[bis(2-aminoethylamino)methylideneamino]-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pentanamide (CID 25124519) is (2S)-2-amino-5-[bis(2-aminoethylamino)methylideneamino]-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pentanamide.

What is the SMILES notation for (2S)-2-amino-5-[bis(2-aminoethylamino)methylideneamino]-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pentanamide?

The canonical SMILES for (2S)-2-amino-5-[bis(2-aminoethylamino)methylideneamino]-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pentanamide is NCCNC(=NCCC[C@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)Nc1cnc2ccccc2c1)NCCN.

What is the InChIKey of (2S)-2-amino-5-[bis(2-aminoethylamino)methylideneamino]-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pentanamide?

The InChIKey is MOIJRUUFGJMURN-AHWVRZQESA-N. The full InChI is InChI=1S/C29H41N9O2/c30-14-17-34-29(35-18-15-31)33-16-6-10-24(32)27(39)38-26(13-12-21-7-2-1-3-8-21)28(40)37-23-19-22-9-4-5-11-25(22)36-20-23/h1-5,7-9,11,19-20,24,26H,6,10,12-18,30-32H2,(H,37,40)(H,38,39)(H2,33,34,35)/t24-,26-/m0/s1.

What are the key properties of (2S)-2-amino-5-[bis(2-aminoethylamino)methylideneamino]-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pentanamide?

(2S)-2-amino-5-[bis(2-aminoethylamino)methylideneamino]-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pentanamide has a molecular weight of 547.71 g/mol, XLogP of 0.85, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-5-[bis(2-aminoethylamino)methylideneamino]-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pentanamide is sourced from PubChem (CID 25124519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).