2-[[3-[(2R)-2-[(1R)-2-[(1-amino-3-oxoisoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]-methylamino]acetic acid

C24H23N5O8 — CID 58290605

About 2-[[3-[(2R)-2-[(1R)-2-[(1-amino-3-oxoisoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]-methylamino]acetic acid

2-[[3-[(2R)-2-[(1R)-2-[(1-amino-3-oxoisoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]-methylamino]acetic acid (PubChem CID 58290605) has the molecular formula C24H23N5O8 and a molecular weight of 509.48 g/mol. Its IUPAC name is 2-[[3-[(2R)-2-[(1R)-2-[(1-amino-3-oxoisoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]-methylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[3-[(2R)-2-[(1R)-2-[(1-amino-3-oxoisoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]-methylamino]acetic acid
• PubChem CID: 58290605
• Molecular Formula: C24H23N5O8
• Molecular Weight: 509.48 g/mol
• Exact Mass: 509.15
• IUPAC Name: 2-[[3-[(2R)-2-[(1R)-2-[(1-amino-3-oxoisoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]-methylamino]acetic acid
• SMILES: CN(CC(=O)O)C(=O)c1cccc(N2CCO[C@H]([C@@H](O)C(=O)Nc3ccc4c(c3)C(=O)N=C4N)C2=O)c1
• InChI: InChI=1S/C24H23N5O8/c1-28(11-17(30)31)23(35)12-3-2-4-14(9-12)29-7-8-37-19(24(29)36)18(32)22(34)26-13-5-6-15-16(10-13)21(33)27-20(15)25/h2-6,9-10,18-19,32H,7-8,11H2,1H3,(H,26,34)(H,30,31)(H2,25,27,33)/t18-,19-/m1/s1
• InChIKey: BIFYAVHMRGFYGI-RTBURBONSA-N
• XLogP: -0.57
• TPSA: 191.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.48
LogP ≤ 5	-0.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2R)-2-[(1R)-2-[(1-amino-3-oxoisoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]-methylamino]acetic acid?

The IUPAC name of 2-[[3-[(2R)-2-[(1R)-2-[(1-amino-3-oxoisoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]-methylamino]acetic acid (CID 58290605) is 2-[[3-[(2R)-2-[(1R)-2-[(1-amino-3-oxoisoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]-methylamino]acetic acid.

What is the SMILES notation for 2-[[3-[(2R)-2-[(1R)-2-[(1-amino-3-oxoisoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]-methylamino]acetic acid?

The canonical SMILES for 2-[[3-[(2R)-2-[(1R)-2-[(1-amino-3-oxoisoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]-methylamino]acetic acid is CN(CC(=O)O)C(=O)c1cccc(N2CCO[C@H]([C@@H](O)C(=O)Nc3ccc4c(c3)C(=O)N=C4N)C2=O)c1.

What is the InChIKey of 2-[[3-[(2R)-2-[(1R)-2-[(1-amino-3-oxoisoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]-methylamino]acetic acid?

The InChIKey is BIFYAVHMRGFYGI-RTBURBONSA-N. The full InChI is InChI=1S/C24H23N5O8/c1-28(11-17(30)31)23(35)12-3-2-4-14(9-12)29-7-8-37-19(24(29)36)18(32)22(34)26-13-5-6-15-16(10-13)21(33)27-20(15)25/h2-6,9-10,18-19,32H,7-8,11H2,1H3,(H,26,34)(H,30,31)(H2,25,27,33)/t18-,19-/m1/s1.

What are the key properties of 2-[[3-[(2R)-2-[(1R)-2-[(1-amino-3-oxoisoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]-methylamino]acetic acid?

2-[[3-[(2R)-2-[(1R)-2-[(1-amino-3-oxoisoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]-methylamino]acetic acid has a molecular weight of 509.48 g/mol, XLogP of -0.57, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[(2R)-2-[(1R)-2-[(1-amino-3-oxoisoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]-methylamino]acetic acid is sourced from PubChem (CID 58290605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).