2-amino-N',N'-bis(2-aminoethyl)-N-[2-methyl-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]butanediamide

C28H37N7O3 — CID 91487718

About 2-amino-N',N'-bis(2-aminoethyl)-N-[2-methyl-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]butanediamide

2-amino-N',N'-bis(2-aminoethyl)-N-[2-methyl-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]butanediamide (PubChem CID 91487718) has the molecular formula C28H37N7O3 and a molecular weight of 519.65 g/mol. Its IUPAC name is 2-amino-N',N'-bis(2-aminoethyl)-N-[2-methyl-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]butanediamide.

Molecular Properties

• Compound Name: 2-amino-N',N'-bis(2-aminoethyl)-N-[2-methyl-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]butanediamide
• PubChem CID: 91487718
• Molecular Formula: C28H37N7O3
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.30
• IUPAC Name: 2-amino-N',N'-bis(2-aminoethyl)-N-[2-methyl-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]butanediamide
• SMILES: CC(CCc1ccccc1)(NC(=O)C(N)CC(=O)N(CCN)CCN)C(=O)Nc1cnc2ccccc2c1
• InChI: InChI=1S/C28H37N7O3/c1-28(12-11-20-7-3-2-4-8-20,27(38)33-22-17-21-9-5-6-10-24(21)32-19-22)34-26(37)23(31)18-25(36)35(15-13-29)16-14-30/h2-10,17,19,23H,11-16,18,29-31H2,1H3,(H,33,38)(H,34,37)
• InChIKey: UEGMGXZKVBYOCF-UHFFFAOYSA-N
• XLogP: 1.14
• TPSA: 169.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-amino-N',N'-bis(2-aminoethyl)-N-[2-methyl-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]butanediamide?

The IUPAC name of 2-amino-N',N'-bis(2-aminoethyl)-N-[2-methyl-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]butanediamide (CID 91487718) is 2-amino-N',N'-bis(2-aminoethyl)-N-[2-methyl-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]butanediamide.

What is the SMILES notation for 2-amino-N',N'-bis(2-aminoethyl)-N-[2-methyl-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]butanediamide?

The canonical SMILES for 2-amino-N',N'-bis(2-aminoethyl)-N-[2-methyl-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]butanediamide is CC(CCc1ccccc1)(NC(=O)C(N)CC(=O)N(CCN)CCN)C(=O)Nc1cnc2ccccc2c1.

What is the InChIKey of 2-amino-N',N'-bis(2-aminoethyl)-N-[2-methyl-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]butanediamide?

The InChIKey is UEGMGXZKVBYOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N7O3/c1-28(12-11-20-7-3-2-4-8-20,27(38)33-22-17-21-9-5-6-10-24(21)32-19-22)34-26(37)23(31)18-25(36)35(15-13-29)16-14-30/h2-10,17,19,23H,11-16,18,29-31H2,1H3,(H,33,38)(H,34,37).

What are the key properties of 2-amino-N',N'-bis(2-aminoethyl)-N-[2-methyl-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]butanediamide?

2-amino-N',N'-bis(2-aminoethyl)-N-[2-methyl-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]butanediamide has a molecular weight of 519.65 g/mol, XLogP of 1.14, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N',N'-bis(2-aminoethyl)-N-[2-methyl-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]butanediamide is sourced from PubChem (CID 91487718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).