(2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-5-[4-[(6-methoxyquinolin-8-yl)amino]pentylamino]-5-oxopentanoic acid

C25H38N6O5 — CID 70687680

About (2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-5-[4-[(6-methoxyquinolin-8-yl)amino]pentylamino]-5-oxopentanoic acid

(2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-5-[4-[(6-methoxyquinolin-8-yl)amino]pentylamino]-5-oxopentanoic acid (PubChem CID 70687680) has the molecular formula C25H38N6O5 and a molecular weight of 502.62 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-5-[4-[(6-methoxyquinolin-8-yl)amino]pentylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-5-[4-[(6-methoxyquinolin-8-yl)amino]pentylamino]-5-oxopentanoic acid
• PubChem CID: 70687680
• Molecular Formula: C25H38N6O5
• Molecular Weight: 502.62 g/mol
• Exact Mass: 502.29
• IUPAC Name: (2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-5-[4-[(6-methoxyquinolin-8-yl)amino]pentylamino]-5-oxopentanoic acid
• SMILES: COc1cc(NC(C)CCCNC(=O)CC[C@H](NC(=O)[C@@H](N)CCCN)C(=O)O)c2ncccc2c1
• InChI: InChI=1S/C25H38N6O5/c1-16(30-21-15-18(36-2)14-17-7-5-13-29-23(17)21)6-4-12-28-22(32)10-9-20(25(34)35)31-24(33)19(27)8-3-11-26/h5,7,13-16,19-20,30H,3-4,6,8-12,26-27H2,1-2H3,(H,28,32)(H,31,33)(H,34,35)/t16?,19-,20-/m0/s1
• InChIKey: MXOFBIXXYJNENE-RFFXKOPCSA-N
• XLogP: 1.36
• TPSA: 181.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.62
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-5-[4-[(6-methoxyquinolin-8-yl)amino]pentylamino]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-5-[4-[(6-methoxyquinolin-8-yl)amino]pentylamino]-5-oxopentanoic acid (CID 70687680) is (2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-5-[4-[(6-methoxyquinolin-8-yl)amino]pentylamino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-5-[4-[(6-methoxyquinolin-8-yl)amino]pentylamino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-5-[4-[(6-methoxyquinolin-8-yl)amino]pentylamino]-5-oxopentanoic acid is COc1cc(NC(C)CCCNC(=O)CC[C@H](NC(=O)[C@@H](N)CCCN)C(=O)O)c2ncccc2c1.

What is the InChIKey of (2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-5-[4-[(6-methoxyquinolin-8-yl)amino]pentylamino]-5-oxopentanoic acid?

The InChIKey is MXOFBIXXYJNENE-RFFXKOPCSA-N. The full InChI is InChI=1S/C25H38N6O5/c1-16(30-21-15-18(36-2)14-17-7-5-13-29-23(17)21)6-4-12-28-22(32)10-9-20(25(34)35)31-24(33)19(27)8-3-11-26/h5,7,13-16,19-20,30H,3-4,6,8-12,26-27H2,1-2H3,(H,28,32)(H,31,33)(H,34,35)/t16?,19-,20-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-5-[4-[(6-methoxyquinolin-8-yl)amino]pentylamino]-5-oxopentanoic acid?

(2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-5-[4-[(6-methoxyquinolin-8-yl)amino]pentylamino]-5-oxopentanoic acid has a molecular weight of 502.62 g/mol, XLogP of 1.36, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-5-[4-[(6-methoxyquinolin-8-yl)amino]pentylamino]-5-oxopentanoic acid is sourced from PubChem (CID 70687680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).