2-[(2-amino-2-oxoethyl)-[2-[[4-[(2S)-1-[(2S)-1-cyclooctyl-5-methylpyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]amino]ethyl]amino]acetic acid

C30H46N6O4 — CID 66827827

About 2-[(2-amino-2-oxoethyl)-[2-[[4-[(2S)-1-[(2S)-1-cyclooctyl-5-methylpyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]amino]ethyl]amino]acetic acid

2-[(2-amino-2-oxoethyl)-[2-[[4-[(2S)-1-[(2S)-1-cyclooctyl-5-methylpyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]amino]ethyl]amino]acetic acid (PubChem CID 66827827) has the molecular formula C30H46N6O4 and a molecular weight of 554.74 g/mol. Its IUPAC name is 2-[(2-amino-2-oxoethyl)-[2-[[4-[(2S)-1-[(2S)-1-cyclooctyl-5-methylpyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]amino]ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[(2-amino-2-oxoethyl)-[2-[[4-[(2S)-1-[(2S)-1-cyclooctyl-5-methylpyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]amino]ethyl]amino]acetic acid
• PubChem CID: 66827827
• Molecular Formula: C30H46N6O4
• Molecular Weight: 554.74 g/mol
• Exact Mass: 554.36
• IUPAC Name: 2-[(2-amino-2-oxoethyl)-[2-[[4-[(2S)-1-[(2S)-1-cyclooctyl-5-methylpyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]amino]ethyl]amino]acetic acid
• SMILES: CC1CC[C@@H](C[C@H](C)n2c(=O)c(NCCN(CC(N)=O)CC(=O)O)nc3ccccc32)N1C1CCCCCCC1
• InChI: InChI=1S/C30H46N6O4/c1-21-14-15-24(35(21)23-10-6-4-3-5-7-11-23)18-22(2)36-26-13-9-8-12-25(26)33-29(30(36)40)32-16-17-34(19-27(31)37)20-28(38)39/h8-9,12-13,21-24H,3-7,10-11,14-20H2,1-2H3,(H2,31,37)(H,32,33)(H,38,39)/t21?,22-,24-/m0/s1
• InChIKey: VARLSXPKSOOEKI-OVOHSDETSA-N
• XLogP: 3.60
• TPSA: 133.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.74
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-2-oxoethyl)-[2-[[4-[(2S)-1-[(2S)-1-cyclooctyl-5-methylpyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]amino]ethyl]amino]acetic acid?

The IUPAC name of 2-[(2-amino-2-oxoethyl)-[2-[[4-[(2S)-1-[(2S)-1-cyclooctyl-5-methylpyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]amino]ethyl]amino]acetic acid (CID 66827827) is 2-[(2-amino-2-oxoethyl)-[2-[[4-[(2S)-1-[(2S)-1-cyclooctyl-5-methylpyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]amino]ethyl]amino]acetic acid.

What is the SMILES notation for 2-[(2-amino-2-oxoethyl)-[2-[[4-[(2S)-1-[(2S)-1-cyclooctyl-5-methylpyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]amino]ethyl]amino]acetic acid?

The canonical SMILES for 2-[(2-amino-2-oxoethyl)-[2-[[4-[(2S)-1-[(2S)-1-cyclooctyl-5-methylpyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]amino]ethyl]amino]acetic acid is CC1CC[C@@H](C[C@H](C)n2c(=O)c(NCCN(CC(N)=O)CC(=O)O)nc3ccccc32)N1C1CCCCCCC1.

What is the InChIKey of 2-[(2-amino-2-oxoethyl)-[2-[[4-[(2S)-1-[(2S)-1-cyclooctyl-5-methylpyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]amino]ethyl]amino]acetic acid?

The InChIKey is VARLSXPKSOOEKI-OVOHSDETSA-N. The full InChI is InChI=1S/C30H46N6O4/c1-21-14-15-24(35(21)23-10-6-4-3-5-7-11-23)18-22(2)36-26-13-9-8-12-25(26)33-29(30(36)40)32-16-17-34(19-27(31)37)20-28(38)39/h8-9,12-13,21-24H,3-7,10-11,14-20H2,1-2H3,(H2,31,37)(H,32,33)(H,38,39)/t21?,22-,24-/m0/s1.

What are the key properties of 2-[(2-amino-2-oxoethyl)-[2-[[4-[(2S)-1-[(2S)-1-cyclooctyl-5-methylpyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]amino]ethyl]amino]acetic acid?

2-[(2-amino-2-oxoethyl)-[2-[[4-[(2S)-1-[(2S)-1-cyclooctyl-5-methylpyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]amino]ethyl]amino]acetic acid has a molecular weight of 554.74 g/mol, XLogP of 3.60, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-amino-2-oxoethyl)-[2-[[4-[(2S)-1-[(2S)-1-cyclooctyl-5-methylpyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]amino]ethyl]amino]acetic acid is sourced from PubChem (CID 66827827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).