(2S)-3-(1H-indol-3-yl)-2-[[(2R)-3-methyl-2-[[(2S)-3-oxo-2-propan-2-yl-2,4-dihydroquinoxaline-1-carbonyl]amino]butanoyl]amino]propanoic acid

C28H33N5O5 — CID 27506828

About (2S)-3-(1H-indol-3-yl)-2-[[(2R)-3-methyl-2-[[(2S)-3-oxo-2-propan-2-yl-2,4-dihydroquinoxaline-1-carbonyl]amino]butanoyl]amino]propanoic acid

(2S)-3-(1H-indol-3-yl)-2-[[(2R)-3-methyl-2-[[(2S)-3-oxo-2-propan-2-yl-2,4-dihydroquinoxaline-1-carbonyl]amino]butanoyl]amino]propanoic acid (PubChem CID 27506828) has the molecular formula C28H33N5O5 and a molecular weight of 519.60 g/mol. Its IUPAC name is (2S)-3-(1H-indol-3-yl)-2-[[(2R)-3-methyl-2-[[(2S)-3-oxo-2-propan-2-yl-2,4-dihydroquinoxaline-1-carbonyl]amino]butanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-(1H-indol-3-yl)-2-[[(2R)-3-methyl-2-[[(2S)-3-oxo-2-propan-2-yl-2,4-dihydroquinoxaline-1-carbonyl]amino]butanoyl]amino]propanoic acid
• PubChem CID: 27506828
• Molecular Formula: C28H33N5O5
• Molecular Weight: 519.60 g/mol
• Exact Mass: 519.25
• IUPAC Name: (2S)-3-(1H-indol-3-yl)-2-[[(2R)-3-methyl-2-[[(2S)-3-oxo-2-propan-2-yl-2,4-dihydroquinoxaline-1-carbonyl]amino]butanoyl]amino]propanoic acid
• SMILES: CC(C)[C@H]1C(=O)Nc2ccccc2N1C(=O)N[C@@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(C)C
• InChI: InChI=1S/C28H33N5O5/c1-15(2)23(25(34)31-21(27(36)37)13-17-14-29-19-10-6-5-9-18(17)19)32-28(38)33-22-12-8-7-11-20(22)30-26(35)24(33)16(3)4/h5-12,14-16,21,23-24,29H,13H2,1-4H3,(H,30,35)(H,31,34)(H,32,38)(H,36,37)/t21-,23+,24-/m0/s1
• InChIKey: ZPYOAQNUBHWSFW-QTJGBDASSA-N
• XLogP: 3.50
• TPSA: 143.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.60
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[[(2R)-3-methyl-2-[[(2S)-3-oxo-2-propan-2-yl-2,4-dihydroquinoxaline-1-carbonyl]amino]butanoyl]amino]propanoic acid?

The IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[[(2R)-3-methyl-2-[[(2S)-3-oxo-2-propan-2-yl-2,4-dihydroquinoxaline-1-carbonyl]amino]butanoyl]amino]propanoic acid (CID 27506828) is (2S)-3-(1H-indol-3-yl)-2-[[(2R)-3-methyl-2-[[(2S)-3-oxo-2-propan-2-yl-2,4-dihydroquinoxaline-1-carbonyl]amino]butanoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-(1H-indol-3-yl)-2-[[(2R)-3-methyl-2-[[(2S)-3-oxo-2-propan-2-yl-2,4-dihydroquinoxaline-1-carbonyl]amino]butanoyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-(1H-indol-3-yl)-2-[[(2R)-3-methyl-2-[[(2S)-3-oxo-2-propan-2-yl-2,4-dihydroquinoxaline-1-carbonyl]amino]butanoyl]amino]propanoic acid is CC(C)[C@H]1C(=O)Nc2ccccc2N1C(=O)N[C@@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(C)C.

What is the InChIKey of (2S)-3-(1H-indol-3-yl)-2-[[(2R)-3-methyl-2-[[(2S)-3-oxo-2-propan-2-yl-2,4-dihydroquinoxaline-1-carbonyl]amino]butanoyl]amino]propanoic acid?

The InChIKey is ZPYOAQNUBHWSFW-QTJGBDASSA-N. The full InChI is InChI=1S/C28H33N5O5/c1-15(2)23(25(34)31-21(27(36)37)13-17-14-29-19-10-6-5-9-18(17)19)32-28(38)33-22-12-8-7-11-20(22)30-26(35)24(33)16(3)4/h5-12,14-16,21,23-24,29H,13H2,1-4H3,(H,30,35)(H,31,34)(H,32,38)(H,36,37)/t21-,23+,24-/m0/s1.

What are the key properties of (2S)-3-(1H-indol-3-yl)-2-[[(2R)-3-methyl-2-[[(2S)-3-oxo-2-propan-2-yl-2,4-dihydroquinoxaline-1-carbonyl]amino]butanoyl]amino]propanoic acid?

(2S)-3-(1H-indol-3-yl)-2-[[(2R)-3-methyl-2-[[(2S)-3-oxo-2-propan-2-yl-2,4-dihydroquinoxaline-1-carbonyl]amino]butanoyl]amino]propanoic acid has a molecular weight of 519.60 g/mol, XLogP of 3.50, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(1H-indol-3-yl)-2-[[(2R)-3-methyl-2-[[(2S)-3-oxo-2-propan-2-yl-2,4-dihydroquinoxaline-1-carbonyl]amino]butanoyl]amino]propanoic acid is sourced from PubChem (CID 27506828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).