tert-butyl 4-methyl-4-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate

C53H64N6O4 — CID 58490471

About tert-butyl 4-methyl-4-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate

tert-butyl 4-methyl-4-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate (PubChem CID 58490471) has the molecular formula C53H64N6O4 and a molecular weight of 849.13 g/mol. Its IUPAC name is tert-butyl 4-methyl-4-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-methyl-4-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate
• PubChem CID: 58490471
• Molecular Formula: C53H64N6O4
• Molecular Weight: 849.13 g/mol
• Exact Mass: 848.50
• IUPAC Name: tert-butyl 4-methyl-4-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(C)(C(=O)N2CCC[C@H]2C2=NC=C(c3ccc(-c4ccc(C5=CN=C([C@@H]6CCCN6C(=O)[C@@H](c6ccccc6)N6CCCCC6)C5)cc4)cc3)C2)CC1
• InChI: InChI=1S/C53H64N6O4/c1-52(2,3)63-51(62)57-31-25-53(4,26-32-57)50(61)59-30-12-16-47(59)45-34-43(36-55-45)40-23-19-38(20-24-40)37-17-21-39(22-18-37)42-33-44(54-35-42)46-15-11-29-58(46)49(60)48(41-13-7-5-8-14-41)56-27-9-6-10-28-56/h5,7-8,13-14,17-24,35-36,46-48H,6,9-12,15-16,25-34H2,1-4H3/t46-,47-,48+/m0/s1
• InChIKey: FACVUADHYOIPMJ-UTVRUGRBSA-N
• XLogP: 9.97
• TPSA: 98.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.13
LogP ≤ 5	9.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methyl-4-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-methyl-4-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate (CID 58490471) is tert-butyl 4-methyl-4-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-methyl-4-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-methyl-4-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C)(C(=O)N2CCC[C@H]2C2=NC=C(c3ccc(-c4ccc(C5=CN=C([C@@H]6CCCN6C(=O)[C@@H](c6ccccc6)N6CCCCC6)C5)cc4)cc3)C2)CC1.

What is the InChIKey of tert-butyl 4-methyl-4-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate?

The InChIKey is FACVUADHYOIPMJ-UTVRUGRBSA-N. The full InChI is InChI=1S/C53H64N6O4/c1-52(2,3)63-51(62)57-31-25-53(4,26-32-57)50(61)59-30-12-16-47(59)45-34-43(36-55-45)40-23-19-38(20-24-40)37-17-21-39(22-18-37)42-33-44(54-35-42)46-15-11-29-58(46)49(60)48(41-13-7-5-8-14-41)56-27-9-6-10-28-56/h5,7-8,13-14,17-24,35-36,46-48H,6,9-12,15-16,25-34H2,1-4H3/t46-,47-,48+/m0/s1.

What are the key properties of tert-butyl 4-methyl-4-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate?

tert-butyl 4-methyl-4-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate has a molecular weight of 849.13 g/mol, XLogP of 9.97, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-methyl-4-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate is sourced from PubChem (CID 58490471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).