tert-butyl (2S)-4-methyl-2-[4-[4-[6-[2-[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrole-1-carboxylate

C45H52N4O4 — CID 159699951

About tert-butyl (2S)-4-methyl-2-[4-[4-[6-[2-[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrole-1-carboxylate

tert-butyl (2S)-4-methyl-2-[4-[4-[6-[2-[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrole-1-carboxylate (PubChem CID 159699951) has the molecular formula C45H52N4O4 and a molecular weight of 712.93 g/mol. Its IUPAC name is tert-butyl (2S)-4-methyl-2-[4-[4-[6-[2-[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-4-methyl-2-[4-[4-[6-[2-[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrole-1-carboxylate
• PubChem CID: 159699951
• Molecular Formula: C45H52N4O4
• Molecular Weight: 712.93 g/mol
• Exact Mass: 712.40
• IUPAC Name: tert-butyl (2S)-4-methyl-2-[4-[4-[6-[2-[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrole-1-carboxylate
• SMILES: CC1=C[C@@H](C2=NC=C(c3ccc(-c4ccc(C5=CN=C([C@@H]6C=C(C)CN6C(=O)OC(C)(C)C)C5)c5c4C4CCC5C4)cc3)C2)N(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C45H52N4O4/c1-26-17-38(48(24-26)42(50)52-44(3,4)5)36-20-32(22-46-36)28-9-11-29(12-10-28)34-15-16-35(41-31-14-13-30(19-31)40(34)41)33-21-37(47-23-33)39-18-27(2)25-49(39)43(51)53-45(6,7)8/h9-12,15-18,22-23,30-31,38-39H,13-14,19-21,24-25H2,1-8H3/t30?,31?,38-,39-/m0/s1
• InChIKey: VALQAQRJDOIOBV-HQPQCHRISA-N
• XLogP: 10.22
• TPSA: 83.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.93
LogP ≤ 5	10.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-methyl-2-[4-[4-[6-[2-[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrole-1-carboxylate?

The IUPAC name of tert-butyl (2S)-4-methyl-2-[4-[4-[6-[2-[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrole-1-carboxylate (CID 159699951) is tert-butyl (2S)-4-methyl-2-[4-[4-[6-[2-[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrole-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-4-methyl-2-[4-[4-[6-[2-[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrole-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-4-methyl-2-[4-[4-[6-[2-[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrole-1-carboxylate is CC1=C[C@@H](C2=NC=C(c3ccc(-c4ccc(C5=CN=C([C@@H]6C=C(C)CN6C(=O)OC(C)(C)C)C5)c5c4C4CCC5C4)cc3)C2)N(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl (2S)-4-methyl-2-[4-[4-[6-[2-[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrole-1-carboxylate?

The InChIKey is VALQAQRJDOIOBV-HQPQCHRISA-N. The full InChI is InChI=1S/C45H52N4O4/c1-26-17-38(48(24-26)42(50)52-44(3,4)5)36-20-32(22-46-36)28-9-11-29(12-10-28)34-15-16-35(41-31-14-13-30(19-31)40(34)41)33-21-37(47-23-33)39-18-27(2)25-49(39)43(51)53-45(6,7)8/h9-12,15-18,22-23,30-31,38-39H,13-14,19-21,24-25H2,1-8H3/t30?,31?,38-,39-/m0/s1.

What are the key properties of tert-butyl (2S)-4-methyl-2-[4-[4-[6-[2-[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrole-1-carboxylate?

tert-butyl (2S)-4-methyl-2-[4-[4-[6-[2-[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 712.93 g/mol, XLogP of 10.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-4-methyl-2-[4-[4-[6-[2-[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 159699951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).