(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]hexanamide

C33H54N8O5 — CID 10100694

About (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]hexanamide

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]hexanamide (PubChem CID 10100694) has the molecular formula C33H54N8O5 and a molecular weight of 642.85 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]hexanamide.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]hexanamide
• PubChem CID: 10100694
• Molecular Formula: C33H54N8O5
• Molecular Weight: 642.85 g/mol
• Exact Mass: 642.42
• IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]hexanamide
• SMILES: COc1cc(NC(C)CCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)c2ncccc2c1
• InChI: InChI=1S/C33H54N8O5/c1-20(2)17-28(41-30(42)22(4)35)33(45)39-23(5)31(43)40-26(13-7-8-14-34)32(44)37-16-9-11-21(3)38-27-19-25(46-6)18-24-12-10-15-36-29(24)27/h10,12,15,18-23,26,28,38H,7-9,11,13-14,16-17,34-35H2,1-6H3,(H,37,44)(H,39,45)(H,40,43)(H,41,42)/t21?,22-,23-,26-,28-/m0/s1
• InChIKey: ZWCDUECNUWDQII-XEEGBFTGSA-N
• XLogP: 1.94
• TPSA: 202.59 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.85
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]hexanamide?

The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]hexanamide (CID 10100694) is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]hexanamide.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]hexanamide?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]hexanamide is COc1cc(NC(C)CCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)c2ncccc2c1.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]hexanamide?

The InChIKey is ZWCDUECNUWDQII-XEEGBFTGSA-N. The full InChI is InChI=1S/C33H54N8O5/c1-20(2)17-28(41-30(42)22(4)35)33(45)39-23(5)31(43)40-26(13-7-8-14-34)32(44)37-16-9-11-21(3)38-27-19-25(46-6)18-24-12-10-15-36-29(24)27/h10,12,15,18-23,26,28,38H,7-9,11,13-14,16-17,34-35H2,1-6H3,(H,37,44)(H,39,45)(H,40,43)(H,41,42)/t21?,22-,23-,26-,28-/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]hexanamide?

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]hexanamide has a molecular weight of 642.85 g/mol, XLogP of 1.94, 20 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]hexanamide is sourced from PubChem (CID 10100694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).