(4aS,5S,7aR)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4a-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-5,6-dicarboxylic acid

C28H48BN3O9 — CID 174106370

About (4aS,5S,7aR)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4a-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-5,6-dicarboxylic acid

(4aS,5S,7aR)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4a-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-5,6-dicarboxylic acid (PubChem CID 174106370) has the molecular formula C28H48BN3O9 and a molecular weight of 581.52 g/mol. Its IUPAC name is (4aS,5S,7aR)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4a-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-5,6-dicarboxylic acid.

Molecular Properties

• Compound Name: (4aS,5S,7aR)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4a-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-5,6-dicarboxylic acid
• PubChem CID: 174106370
• Molecular Formula: C28H48BN3O9
• Molecular Weight: 581.52 g/mol
• Exact Mass: 581.35
• IUPAC Name: (4aS,5S,7aR)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4a-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-5,6-dicarboxylic acid
• SMILES: CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@]2(CCCB3OC(C)(C)C(C)(C)O3)[C@@H]1CN(C(=O)O)[C@@H]2C(=O)O
• InChI: InChI=1S/C28H48BN3O9/c1-17(2)19(30-23(36)39-25(3,4)5)21(33)31-15-11-13-28(18(31)16-32(24(37)38)20(28)22(34)35)12-10-14-29-40-26(6,7)27(8,9)41-29/h17-20H,10-16H2,1-9H3,(H,30,36)(H,34,35)(H,37,38)/t18-,19-,20+,28-/m0/s1
• InChIKey: NJHFHAVDNYHYRE-KSFBVRAASA-N
• XLogP: 3.83
• TPSA: 154.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.52
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aS,5S,7aR)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4a-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-5,6-dicarboxylic acid?

The IUPAC name of (4aS,5S,7aR)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4a-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-5,6-dicarboxylic acid (CID 174106370) is (4aS,5S,7aR)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4a-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-5,6-dicarboxylic acid.

What is the SMILES notation for (4aS,5S,7aR)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4a-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-5,6-dicarboxylic acid?

The canonical SMILES for (4aS,5S,7aR)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4a-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-5,6-dicarboxylic acid is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@]2(CCCB3OC(C)(C)C(C)(C)O3)[C@@H]1CN(C(=O)O)[C@@H]2C(=O)O.

What is the InChIKey of (4aS,5S,7aR)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4a-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-5,6-dicarboxylic acid?

The InChIKey is NJHFHAVDNYHYRE-KSFBVRAASA-N. The full InChI is InChI=1S/C28H48BN3O9/c1-17(2)19(30-23(36)39-25(3,4)5)21(33)31-15-11-13-28(18(31)16-32(24(37)38)20(28)22(34)35)12-10-14-29-40-26(6,7)27(8,9)41-29/h17-20H,10-16H2,1-9H3,(H,30,36)(H,34,35)(H,37,38)/t18-,19-,20+,28-/m0/s1.

What are the key properties of (4aS,5S,7aR)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4a-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-5,6-dicarboxylic acid?

(4aS,5S,7aR)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4a-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-5,6-dicarboxylic acid has a molecular weight of 581.52 g/mol, XLogP of 3.83, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5S,7aR)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4a-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-5,6-dicarboxylic acid is sourced from PubChem (CID 174106370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).