tert-butyl 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

C52H62N6O4 — CID 58490459

About tert-butyl 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-[(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 58490459) has the molecular formula C52H62N6O4 and a molecular weight of 835.11 g/mol. Its IUPAC name is tert-butyl 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-[(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: 58490459
• Molecular Formula: C52H62N6O4
• Molecular Weight: 835.11 g/mol
• Exact Mass: 834.48
• IUPAC Name: tert-butyl 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(=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/C52H62N6O4/c1-52(2,3)62-51(61)56-30-24-41(25-31-56)49(59)57-28-10-14-46(57)44-32-42(34-53-44)38-20-16-36(17-21-38)37-18-22-39(23-19-37)43-33-45(54-35-43)47-15-11-29-58(47)50(60)48(40-12-6-4-7-13-40)55-26-8-5-9-27-55/h4,6-7,12-13,16-23,34-35,41,46-48H,5,8-11,14-15,24-33H2,1-3H3/t46-,47-,48+/m0/s1
• InChIKey: CCDIABDVAHFISO-UTVRUGRBSA-N
• XLogP: 9.58
• TPSA: 98.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.11
LogP ≤ 5	9.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 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-[(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 58490459) is tert-butyl 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-[(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-[(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(=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-[(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 CCDIABDVAHFISO-UTVRUGRBSA-N. The full InChI is InChI=1S/C52H62N6O4/c1-52(2,3)62-51(61)56-30-24-41(25-31-56)49(59)57-28-10-14-46(57)44-32-42(34-53-44)38-20-16-36(17-21-38)37-18-22-39(23-19-37)43-33-45(54-35-43)47-15-11-29-58(47)50(60)48(40-12-6-4-7-13-40)55-26-8-5-9-27-55/h4,6-7,12-13,16-23,34-35,41,46-48H,5,8-11,14-15,24-33H2,1-3H3/t46-,47-,48+/m0/s1.

What are the key properties of tert-butyl 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-[(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 835.11 g/mol, XLogP of 9.58, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 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 58490459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).