methyl 2-[[3,6-diamino-5-[(1-methoxy-1-oxo-3-phenylmethoxypropan-2-yl)carbamoyl]pyrazine-2-carbonyl]amino]-3-phenylmethoxypropanoate

C28H32N6O8 — CID 76619215

About methyl 2-[[3,6-diamino-5-[(1-methoxy-1-oxo-3-phenylmethoxypropan-2-yl)carbamoyl]pyrazine-2-carbonyl]amino]-3-phenylmethoxypropanoate

methyl 2-[[3,6-diamino-5-[(1-methoxy-1-oxo-3-phenylmethoxypropan-2-yl)carbamoyl]pyrazine-2-carbonyl]amino]-3-phenylmethoxypropanoate (PubChem CID 76619215) has the molecular formula C28H32N6O8 and a molecular weight of 580.60 g/mol. Its IUPAC name is methyl 2-[[3,6-diamino-5-[(1-methoxy-1-oxo-3-phenylmethoxypropan-2-yl)carbamoyl]pyrazine-2-carbonyl]amino]-3-phenylmethoxypropanoate.

Molecular Properties

• Compound Name: methyl 2-[[3,6-diamino-5-[(1-methoxy-1-oxo-3-phenylmethoxypropan-2-yl)carbamoyl]pyrazine-2-carbonyl]amino]-3-phenylmethoxypropanoate
• PubChem CID: 76619215
• Molecular Formula: C28H32N6O8
• Molecular Weight: 580.60 g/mol
• Exact Mass: 580.23
• IUPAC Name: methyl 2-[[3,6-diamino-5-[(1-methoxy-1-oxo-3-phenylmethoxypropan-2-yl)carbamoyl]pyrazine-2-carbonyl]amino]-3-phenylmethoxypropanoate
• SMILES: COC(=O)C(COCc1ccccc1)NC(=O)c1nc(N)c(C(=O)NC(COCc2ccccc2)C(=O)OC)nc1N
• InChI: InChI=1S/C28H32N6O8/c1-39-27(37)19(15-41-13-17-9-5-3-6-10-17)31-25(35)21-23(29)34-22(24(30)33-21)26(36)32-20(28(38)40-2)16-42-14-18-11-7-4-8-12-18/h3-12,19-20H,13-16H2,1-2H3,(H2,30,33)(H2,29,34)(H,31,35)(H,32,36)
• InChIKey: ZILZKXCLURJTER-UHFFFAOYSA-N
• XLogP: 0.62
• TPSA: 207.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.60
LogP ≤ 5	0.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3,6-diamino-5-[(1-methoxy-1-oxo-3-phenylmethoxypropan-2-yl)carbamoyl]pyrazine-2-carbonyl]amino]-3-phenylmethoxypropanoate?

The IUPAC name of methyl 2-[[3,6-diamino-5-[(1-methoxy-1-oxo-3-phenylmethoxypropan-2-yl)carbamoyl]pyrazine-2-carbonyl]amino]-3-phenylmethoxypropanoate (CID 76619215) is methyl 2-[[3,6-diamino-5-[(1-methoxy-1-oxo-3-phenylmethoxypropan-2-yl)carbamoyl]pyrazine-2-carbonyl]amino]-3-phenylmethoxypropanoate.

What is the SMILES notation for methyl 2-[[3,6-diamino-5-[(1-methoxy-1-oxo-3-phenylmethoxypropan-2-yl)carbamoyl]pyrazine-2-carbonyl]amino]-3-phenylmethoxypropanoate?

The canonical SMILES for methyl 2-[[3,6-diamino-5-[(1-methoxy-1-oxo-3-phenylmethoxypropan-2-yl)carbamoyl]pyrazine-2-carbonyl]amino]-3-phenylmethoxypropanoate is COC(=O)C(COCc1ccccc1)NC(=O)c1nc(N)c(C(=O)NC(COCc2ccccc2)C(=O)OC)nc1N.

What is the InChIKey of methyl 2-[[3,6-diamino-5-[(1-methoxy-1-oxo-3-phenylmethoxypropan-2-yl)carbamoyl]pyrazine-2-carbonyl]amino]-3-phenylmethoxypropanoate?

The InChIKey is ZILZKXCLURJTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O8/c1-39-27(37)19(15-41-13-17-9-5-3-6-10-17)31-25(35)21-23(29)34-22(24(30)33-21)26(36)32-20(28(38)40-2)16-42-14-18-11-7-4-8-12-18/h3-12,19-20H,13-16H2,1-2H3,(H2,30,33)(H2,29,34)(H,31,35)(H,32,36).

What are the key properties of methyl 2-[[3,6-diamino-5-[(1-methoxy-1-oxo-3-phenylmethoxypropan-2-yl)carbamoyl]pyrazine-2-carbonyl]amino]-3-phenylmethoxypropanoate?

methyl 2-[[3,6-diamino-5-[(1-methoxy-1-oxo-3-phenylmethoxypropan-2-yl)carbamoyl]pyrazine-2-carbonyl]amino]-3-phenylmethoxypropanoate has a molecular weight of 580.60 g/mol, XLogP of 0.62, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[3,6-diamino-5-[(1-methoxy-1-oxo-3-phenylmethoxypropan-2-yl)carbamoyl]pyrazine-2-carbonyl]amino]-3-phenylmethoxypropanoate is sourced from PubChem (CID 76619215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).