benzyl (2R)-2-[[3,6-diamino-5-[[(2R)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]pyrazine-2-carbonyl]amino]-3-hydroxypropanoate

C26H28N6O8 — CID 53386918

About benzyl (2R)-2-[[3,6-diamino-5-[[(2R)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]pyrazine-2-carbonyl]amino]-3-hydroxypropanoate

benzyl (2R)-2-[[3,6-diamino-5-[[(2R)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]pyrazine-2-carbonyl]amino]-3-hydroxypropanoate (PubChem CID 53386918) has the molecular formula C26H28N6O8 and a molecular weight of 552.54 g/mol. Its IUPAC name is benzyl (2R)-2-[[3,6-diamino-5-[[(2R)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]pyrazine-2-carbonyl]amino]-3-hydroxypropanoate.

Molecular Properties

• Compound Name: benzyl (2R)-2-[[3,6-diamino-5-[[(2R)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]pyrazine-2-carbonyl]amino]-3-hydroxypropanoate
• PubChem CID: 53386918
• Molecular Formula: C26H28N6O8
• Molecular Weight: 552.54 g/mol
• Exact Mass: 552.20
• IUPAC Name: benzyl (2R)-2-[[3,6-diamino-5-[[(2R)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]pyrazine-2-carbonyl]amino]-3-hydroxypropanoate
• SMILES: Nc1nc(C(=O)N[C@H](CO)C(=O)OCc2ccccc2)c(N)nc1C(=O)N[C@H](CO)C(=O)OCc1ccccc1
• InChI: InChI=1S/C26H28N6O8/c27-21-19(23(35)29-17(11-33)25(37)39-13-15-7-3-1-4-8-15)31-22(28)20(32-21)24(36)30-18(12-34)26(38)40-14-16-9-5-2-6-10-16/h1-10,17-18,33-34H,11-14H2,(H2,28,31)(H2,27,32)(H,29,35)(H,30,36)/t17-,18-/m1/s1
• InChIKey: BPFWBDBHMFNDGC-QZTJIDSGSA-N
• XLogP: -0.69
• TPSA: 229.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	552.54
LogP ≤ 5	-0.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[[3,6-diamino-5-[[(2R)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]pyrazine-2-carbonyl]amino]-3-hydroxypropanoate?

The IUPAC name of benzyl (2R)-2-[[3,6-diamino-5-[[(2R)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]pyrazine-2-carbonyl]amino]-3-hydroxypropanoate (CID 53386918) is benzyl (2R)-2-[[3,6-diamino-5-[[(2R)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]pyrazine-2-carbonyl]amino]-3-hydroxypropanoate.

What is the SMILES notation for benzyl (2R)-2-[[3,6-diamino-5-[[(2R)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]pyrazine-2-carbonyl]amino]-3-hydroxypropanoate?

The canonical SMILES for benzyl (2R)-2-[[3,6-diamino-5-[[(2R)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]pyrazine-2-carbonyl]amino]-3-hydroxypropanoate is Nc1nc(C(=O)N[C@H](CO)C(=O)OCc2ccccc2)c(N)nc1C(=O)N[C@H](CO)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2R)-2-[[3,6-diamino-5-[[(2R)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]pyrazine-2-carbonyl]amino]-3-hydroxypropanoate?

The InChIKey is BPFWBDBHMFNDGC-QZTJIDSGSA-N. The full InChI is InChI=1S/C26H28N6O8/c27-21-19(23(35)29-17(11-33)25(37)39-13-15-7-3-1-4-8-15)31-22(28)20(32-21)24(36)30-18(12-34)26(38)40-14-16-9-5-2-6-10-16/h1-10,17-18,33-34H,11-14H2,(H2,28,31)(H2,27,32)(H,29,35)(H,30,36)/t17-,18-/m1/s1.

What are the key properties of benzyl (2R)-2-[[3,6-diamino-5-[[(2R)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]pyrazine-2-carbonyl]amino]-3-hydroxypropanoate?

benzyl (2R)-2-[[3,6-diamino-5-[[(2R)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]pyrazine-2-carbonyl]amino]-3-hydroxypropanoate has a molecular weight of 552.54 g/mol, XLogP of -0.69, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R)-2-[[3,6-diamino-5-[[(2R)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]pyrazine-2-carbonyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 53386918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).