tert-butyl (2S)-2-[4-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)-2-(hydroxymethyl)phenyl]-3-(hydroxymethyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate

C35H42N4O4 — CID 158325219

About tert-butyl (2S)-2-[4-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)-2-(hydroxymethyl)phenyl]-3-(hydroxymethyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[4-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)-2-(hydroxymethyl)phenyl]-3-(hydroxymethyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 158325219) has the molecular formula C35H42N4O4 and a molecular weight of 582.75 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)-2-(hydroxymethyl)phenyl]-3-(hydroxymethyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[4-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)-2-(hydroxymethyl)phenyl]-3-(hydroxymethyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 158325219
• Molecular Formula: C35H42N4O4
• Molecular Weight: 582.75 g/mol
• Exact Mass: 582.32
• IUPAC Name: tert-butyl (2S)-2-[4-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)-2-(hydroxymethyl)phenyl]-3-(hydroxymethyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4cnc(C5CCCC5)[nH]4)cc3CO)c(CO)c2)C1
• InChI: InChI=1S/C35H42N4O4/c1-35(2,3)43-34(42)39-14-6-9-32(39)30-17-25(18-36-30)23-10-12-28(26(15-23)20-40)29-13-11-24(16-27(29)21-41)31-19-37-33(38-31)22-7-4-5-8-22/h10-13,15-16,18-19,22,32,40-41H,4-9,14,17,20-21H2,1-3H3,(H,37,38)/t32-/m0/s1
• InChIKey: ANYSJNZATMPTFW-YTTGMZPUSA-N
• XLogP: 6.97
• TPSA: 111.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.75
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)-2-(hydroxymethyl)phenyl]-3-(hydroxymethyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[4-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)-2-(hydroxymethyl)phenyl]-3-(hydroxymethyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate (CID 158325219) is tert-butyl (2S)-2-[4-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)-2-(hydroxymethyl)phenyl]-3-(hydroxymethyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[4-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)-2-(hydroxymethyl)phenyl]-3-(hydroxymethyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[4-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)-2-(hydroxymethyl)phenyl]-3-(hydroxymethyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4cnc(C5CCCC5)[nH]4)cc3CO)c(CO)c2)C1.

What is the InChIKey of tert-butyl (2S)-2-[4-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)-2-(hydroxymethyl)phenyl]-3-(hydroxymethyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is ANYSJNZATMPTFW-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H42N4O4/c1-35(2,3)43-34(42)39-14-6-9-32(39)30-17-25(18-36-30)23-10-12-28(26(15-23)20-40)29-13-11-24(16-27(29)21-41)31-19-37-33(38-31)22-7-4-5-8-22/h10-13,15-16,18-19,22,32,40-41H,4-9,14,17,20-21H2,1-3H3,(H,37,38)/t32-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[4-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)-2-(hydroxymethyl)phenyl]-3-(hydroxymethyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[4-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)-2-(hydroxymethyl)phenyl]-3-(hydroxymethyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 582.75 g/mol, XLogP of 6.97, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[4-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)-2-(hydroxymethyl)phenyl]-3-(hydroxymethyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 158325219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).