Tert-butyl 2-[[[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-8-oxo-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carbonyl]amino]methyl]pyrrolidine-1-carboxylate

C₃₁H₃₈N₈O₄ — CID 177044038

About Tert-butyl 2-[[[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-8-oxo-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carbonyl]amino]methyl]pyrrolidine-1-carboxylate

Tert-butyl 2-[[[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-8-oxo-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carbonyl]amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 177044038) has the molecular formula C₃₁H₃₈N₈O₄ and a molecular weight of 586.70 g/mol. Its IUPAC name is tert-butyl 2-[[[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-8-oxo-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carbonyl]amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl 2-[[[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-8-oxo-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carbonyl]amino]methyl]pyrrolidine-1-carboxylate
• PubChem CID: 177044038
• Molecular Formula: C₃₁H₃₈N₈O₄
• Molecular Weight: 586.70 g/mol
• Exact Mass: 586.30
• IUPAC Name: tert-butyl 2-[[[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-8-oxo-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carbonyl]amino]methyl]pyrrolidine-1-carboxylate
• SMILES: CN1CC2CN(c3ncc4c(=O)c(C(=O)NCC5CCCN5C(=O)OC(C)(C)C)c5[nH]c6ccccc6n5c4n3)CC2C1
• InChI: InChI=1S/C31H38N8O4/c1-31(2,3)43-30(42)38-11-7-8-20(38)12-32-28(41)24-25(40)21-13-33-29(37-16-18-14-36(4)15-19(18)17-37)35-26(21)39-23-10-6-5-9-22(23)34-27(24)39/h5-6,9-10,13,18-20,34H,7-8,11-12,14-17H2,1-4H3,(H,32,41)
• InChIKey: XIDRRFPGXWLDCF-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 128.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.70
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 2-[[[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-8-oxo-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carbonyl]amino]methyl]pyrrolidine-1-carboxylate?

The IUPAC name of Tert-butyl 2-[[[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-8-oxo-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carbonyl]amino]methyl]pyrrolidine-1-carboxylate (CID 177044038) is tert-butyl 2-[[[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-8-oxo-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carbonyl]amino]methyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for Tert-butyl 2-[[[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-8-oxo-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carbonyl]amino]methyl]pyrrolidine-1-carboxylate?

The canonical SMILES for Tert-butyl 2-[[[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-8-oxo-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carbonyl]amino]methyl]pyrrolidine-1-carboxylate is CN1CC2CN(c3ncc4c(=O)c(C(=O)NCC5CCCN5C(=O)OC(C)(C)C)c5[nH]c6ccccc6n5c4n3)CC2C1.

What is the InChIKey of Tert-butyl 2-[[[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-8-oxo-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carbonyl]amino]methyl]pyrrolidine-1-carboxylate?

The InChIKey is XIDRRFPGXWLDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N8O4/c1-31(2,3)43-30(42)38-11-7-8-20(38)12-32-28(41)24-25(40)21-13-33-29(37-16-18-14-36(4)15-19(18)17-37)35-26(21)39-23-10-6-5-9-22(23)34-27(24)39/h5-6,9-10,13,18-20,34H,7-8,11-12,14-17H2,1-4H3,(H,32,41).

What are the key properties of Tert-butyl 2-[[[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-8-oxo-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carbonyl]amino]methyl]pyrrolidine-1-carboxylate?

Tert-butyl 2-[[[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-8-oxo-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carbonyl]amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 586.70 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 2-[[[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-8-oxo-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carbonyl]amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 177044038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 177044038 — identifiers, structure, computed properties (public domain)

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