tert-butyl formate;tert-butyl (2S)-2-[5-[1-[2-[(2S)-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-4-phenylcyclohexa-2,4-dien-1-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C37H50N6O4 — CID 174739339

About tert-butyl formate;tert-butyl (2S)-2-[5-[1-[2-[(2S)-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-4-phenylcyclohexa-2,4-dien-1-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl formate;tert-butyl (2S)-2-[5-[1-[2-[(2S)-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-4-phenylcyclohexa-2,4-dien-1-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 174739339) has the molecular formula C37H50N6O4 and a molecular weight of 642.85 g/mol. Its IUPAC name is tert-butyl formate;tert-butyl (2S)-2-[5-[1-[2-[(2S)-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-4-phenylcyclohexa-2,4-dien-1-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl formate;tert-butyl (2S)-2-[5-[1-[2-[(2S)-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-4-phenylcyclohexa-2,4-dien-1-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 174739339
• Molecular Formula: C37H50N6O4
• Molecular Weight: 642.85 g/mol
• Exact Mass: 642.39
• IUPAC Name: tert-butyl formate;tert-butyl (2S)-2-[5-[1-[2-[(2S)-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-4-phenylcyclohexa-2,4-dien-1-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(C2(c3cnc([C@]4(C)CCCN4)[nH]3)C=CC(c3ccccc3)=CC2)[nH]1.CC(C)(C)OC=O
• InChI: InChI=1S/C32H40N6O2.C5H10O2/c1-30(2,3)40-29(39)38-19-8-12-24(38)27-33-20-25(36-27)32(16-13-23(14-17-32)22-10-6-5-7-11-22)26-21-34-28(37-26)31(4)15-9-18-35-31;1-5(2,3)7-4-6/h5-7,10-11,13-14,16,20-21,24,35H,8-9,12,15,17-19H2,1-4H3,(H,33,36)(H,34,37);4H,1-3H3/t24-,31-,32?;/m0./s1
• InChIKey: KLBGDFAMXHQSAK-ZHXHNJIVSA-N
• XLogP: 7.09
• TPSA: 125.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.85
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;tert-butyl (2S)-2-[5-[1-[2-[(2S)-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-4-phenylcyclohexa-2,4-dien-1-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl formate;tert-butyl (2S)-2-[5-[1-[2-[(2S)-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-4-phenylcyclohexa-2,4-dien-1-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 174739339) is tert-butyl formate;tert-butyl (2S)-2-[5-[1-[2-[(2S)-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-4-phenylcyclohexa-2,4-dien-1-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl formate;tert-butyl (2S)-2-[5-[1-[2-[(2S)-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-4-phenylcyclohexa-2,4-dien-1-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl formate;tert-butyl (2S)-2-[5-[1-[2-[(2S)-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-4-phenylcyclohexa-2,4-dien-1-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(C2(c3cnc([C@]4(C)CCCN4)[nH]3)C=CC(c3ccccc3)=CC2)[nH]1.CC(C)(C)OC=O.

What is the InChIKey of tert-butyl formate;tert-butyl (2S)-2-[5-[1-[2-[(2S)-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-4-phenylcyclohexa-2,4-dien-1-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is KLBGDFAMXHQSAK-ZHXHNJIVSA-N. The full InChI is InChI=1S/C32H40N6O2.C5H10O2/c1-30(2,3)40-29(39)38-19-8-12-24(38)27-33-20-25(36-27)32(16-13-23(14-17-32)22-10-6-5-7-11-22)26-21-34-28(37-26)31(4)15-9-18-35-31;1-5(2,3)7-4-6/h5-7,10-11,13-14,16,20-21,24,35H,8-9,12,15,17-19H2,1-4H3,(H,33,36)(H,34,37);4H,1-3H3/t24-,31-,32?;/m0./s1.

What are the key properties of tert-butyl formate;tert-butyl (2S)-2-[5-[1-[2-[(2S)-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-4-phenylcyclohexa-2,4-dien-1-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl formate;tert-butyl (2S)-2-[5-[1-[2-[(2S)-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-4-phenylcyclohexa-2,4-dien-1-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 642.85 g/mol, XLogP of 7.09, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl formate;tert-butyl (2S)-2-[5-[1-[2-[(2S)-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-4-phenylcyclohexa-2,4-dien-1-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 174739339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).