tert-butyl (2S)-2-[6-[(E)-3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]prop-2-enyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

C35H44N6O4 — CID 59470648

About tert-butyl (2S)-2-[6-[(E)-3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]prop-2-enyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[6-[(E)-3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]prop-2-enyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 59470648) has the molecular formula C35H44N6O4 and a molecular weight of 612.78 g/mol. Its IUPAC name is tert-butyl (2S)-2-[6-[(E)-3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]prop-2-enyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[6-[(E)-3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]prop-2-enyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 59470648
• Molecular Formula: C35H44N6O4
• Molecular Weight: 612.78 g/mol
• Exact Mass: 612.34
• IUPAC Name: tert-butyl (2S)-2-[6-[(E)-3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]prop-2-enyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ccc(/C=C/Cc3ccc4nc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]c4c3)cc2[nH]1
• InChI: InChI=1S/C35H44N6O4/c1-34(2,3)44-32(42)40-18-8-12-28(40)30-36-24-16-14-22(20-26(24)38-30)10-7-11-23-15-17-25-27(21-23)39-31(37-25)29-13-9-19-41(29)33(43)45-35(4,5)6/h7,10,14-17,20-21,28-29H,8-9,11-13,18-19H2,1-6H3,(H,36,38)(H,37,39)/b10-7+/t28-,29-/m0/s1
• InChIKey: LQQDTIMUGFYDPM-YSQQWTKYSA-N
• XLogP: 7.84
• TPSA: 116.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.78
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[6-[(E)-3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]prop-2-enyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[6-[(E)-3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]prop-2-enyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (CID 59470648) is tert-butyl (2S)-2-[6-[(E)-3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]prop-2-enyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[6-[(E)-3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]prop-2-enyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[6-[(E)-3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]prop-2-enyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ccc(/C=C/Cc3ccc4nc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]c4c3)cc2[nH]1.

What is the InChIKey of tert-butyl (2S)-2-[6-[(E)-3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]prop-2-enyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is LQQDTIMUGFYDPM-YSQQWTKYSA-N. The full InChI is InChI=1S/C35H44N6O4/c1-34(2,3)44-32(42)40-18-8-12-28(40)30-36-24-16-14-22(20-26(24)38-30)10-7-11-23-15-17-25-27(21-23)39-31(37-25)29-13-9-19-41(29)33(43)45-35(4,5)6/h7,10,14-17,20-21,28-29H,8-9,11-13,18-19H2,1-6H3,(H,36,38)(H,37,39)/b10-7+/t28-,29-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[6-[(E)-3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]prop-2-enyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[6-[(E)-3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]prop-2-enyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 612.78 g/mol, XLogP of 7.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[6-[(E)-3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]prop-2-enyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59470648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).