(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-6-ylmethylamino)butan-2-yl]butanediamide

C28H37N7O3 — CID 59367339

About (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-6-ylmethylamino)butan-2-yl]butanediamide

(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-6-ylmethylamino)butan-2-yl]butanediamide (PubChem CID 59367339) has the molecular formula C28H37N7O3 and a molecular weight of 519.65 g/mol. Its IUPAC name is (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-6-ylmethylamino)butan-2-yl]butanediamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-6-ylmethylamino)butan-2-yl]butanediamide
• PubChem CID: 59367339
• Molecular Formula: C28H37N7O3
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.30
• IUPAC Name: (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-6-ylmethylamino)butan-2-yl]butanediamide
• SMILES: NCCN(CCN)C(=O)C[C@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccc2ncccc2c1
• InChI: InChI=1S/C28H37N7O3/c29-12-15-35(16-13-30)26(36)18-23(31)27(37)34-25(11-8-20-5-2-1-3-6-20)28(38)33-19-21-9-10-24-22(17-21)7-4-14-32-24/h1-7,9-10,14,17,23,25H,8,11-13,15-16,18-19,29-31H2,(H,33,38)(H,34,37)/t23-,25-/m0/s1
• InChIKey: NHQKZFMWNSVEMA-ZCYQVOJMSA-N
• XLogP: 0.43
• TPSA: 169.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-6-ylmethylamino)butan-2-yl]butanediamide?

The IUPAC name of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-6-ylmethylamino)butan-2-yl]butanediamide (CID 59367339) is (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-6-ylmethylamino)butan-2-yl]butanediamide.

What is the SMILES notation for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-6-ylmethylamino)butan-2-yl]butanediamide?

The canonical SMILES for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-6-ylmethylamino)butan-2-yl]butanediamide is NCCN(CCN)C(=O)C[C@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccc2ncccc2c1.

What is the InChIKey of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-6-ylmethylamino)butan-2-yl]butanediamide?

The InChIKey is NHQKZFMWNSVEMA-ZCYQVOJMSA-N. The full InChI is InChI=1S/C28H37N7O3/c29-12-15-35(16-13-30)26(36)18-23(31)27(37)34-25(11-8-20-5-2-1-3-6-20)28(38)33-19-21-9-10-24-22(17-21)7-4-14-32-24/h1-7,9-10,14,17,23,25H,8,11-13,15-16,18-19,29-31H2,(H,33,38)(H,34,37)/t23-,25-/m0/s1.

What are the key properties of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-6-ylmethylamino)butan-2-yl]butanediamide?

(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-6-ylmethylamino)butan-2-yl]butanediamide has a molecular weight of 519.65 g/mol, XLogP of 0.43, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-6-ylmethylamino)butan-2-yl]butanediamide is sourced from PubChem (CID 59367339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).