(2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[2-[(1S)-1-(2-oxopyrimidin-1-yl)ethyl]-3H-benzimidazol-5-yl]methyl]pyrrolidine-1-carboxylic acid

C32H41N5O4Si — CID 71269571

IUPAC(2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[2-[(1S)-1-(2-oxopyrimidin-1-yl)ethyl]-3H-benzimidazol-5-yl]methyl]pyrrolidine-1-carboxylic acid
SMILESC[C@@H](c1nc2ccc(C[C@@H]3CC[C@H](C(O[Si](C)(C)C(C)(C)C)c4ccccc4)N3C(=O)O)cc2[nH]1)n1cccnc1=O
InChIInChI=1S/C32H41N5O4Si/c1-21(36-18-10-17-33-30(36)38)29-34-25-15-13-22(20-26(25)35-29)19-24-14-16-27(37(24)31(39)40)28(23-11-8-7-9-12-23)41-42(5,6)32(2,3)4/h7-13,15,17-18,20-21,24,27-28H,14,16,19H2,1-6H3,(H,34,35)(H,39,40)/t21-,24-,27+,28?/m0/s1
InChIKeyOZTKYODGMWVENN-IKQWHZKSSA-N
MW587.80 g/mol
LogP6.55
Rot. Bonds8

About (2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[2-[(1S)-1-(2-oxopyrimidin-1-yl)ethyl]-3H-benzimidazol-5-yl]methyl]pyrrolidine-1-carboxylic acid

(2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[2-[(1S)-1-(2-oxopyrimidin-1-yl)ethyl]-3H-benzimidazol-5-yl]methyl]pyrrolidine-1-carboxylic acid (PubChem CID 71269571) has the molecular formula C32H41N5O4Si and a molecular weight of 587.80 g/mol. Its IUPAC name is (2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[2-[(1S)-1-(2-oxopyrimidin-1-yl)ethyl]-3H-benzimidazol-5-yl]methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[2-[(1S)-1-(2-oxopyrimidin-1-yl)ethyl]-3H-benzimidazol-5-yl]methyl]pyrrolidine-1-carboxylic acid
PubChem CID71269571
Molecular FormulaC32H41N5O4Si
Molecular Weight587.80 g/mol
Exact Mass587.29
IUPAC Name(2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[2-[(1S)-1-(2-oxopyrimidin-1-yl)ethyl]-3H-benzimidazol-5-yl]methyl]pyrrolidine-1-carboxylic acid
SMILESC[C@@H](c1nc2ccc(C[C@@H]3CC[C@H](C(O[Si](C)(C)C(C)(C)C)c4ccccc4)N3C(=O)O)cc2[nH]1)n1cccnc1=O
InChIInChI=1S/C32H41N5O4Si/c1-21(36-18-10-17-33-30(36)38)29-34-25-15-13-22(20-26(25)35-29)19-24-14-16-27(37(24)31(39)40)28(23-11-8-7-9-12-23)41-42(5,6)32(2,3)4/h7-13,15,17-18,20-21,24,27-28H,14,16,19H2,1-6H3,(H,34,35)(H,39,40)/t21-,24-,27+,28?/m0/s1
InChIKeyOZTKYODGMWVENN-IKQWHZKSSA-N
XLogP6.55
TPSA113.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.80
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[2-[(1S)-1-(2-oxopyrimidin-1-yl)ethyl]-3H-benzimidazol-5-yl]methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[2-[(1S)-1-(2-oxopyrimidin-1-yl)ethyl]-3H-benzimidazol-5-yl]methyl]pyrrolidine-1-carboxylic acid (CID 71269571) is (2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[2-[(1S)-1-(2-oxopyrimidin-1-yl)ethyl]-3H-benzimidazol-5-yl]methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[2-[(1S)-1-(2-oxopyrimidin-1-yl)ethyl]-3H-benzimidazol-5-yl]methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[2-[(1S)-1-(2-oxopyrimidin-1-yl)ethyl]-3H-benzimidazol-5-yl]methyl]pyrrolidine-1-carboxylic acid is C[C@@H](c1nc2ccc(C[C@@H]3CC[C@H](C(O[Si](C)(C)C(C)(C)C)c4ccccc4)N3C(=O)O)cc2[nH]1)n1cccnc1=O.
What is the InChIKey of (2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[2-[(1S)-1-(2-oxopyrimidin-1-yl)ethyl]-3H-benzimidazol-5-yl]methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is OZTKYODGMWVENN-IKQWHZKSSA-N. The full InChI is InChI=1S/C32H41N5O4Si/c1-21(36-18-10-17-33-30(36)38)29-34-25-15-13-22(20-26(25)35-29)19-24-14-16-27(37(24)31(39)40)28(23-11-8-7-9-12-23)41-42(5,6)32(2,3)4/h7-13,15,17-18,20-21,24,27-28H,14,16,19H2,1-6H3,(H,34,35)(H,39,40)/t21-,24-,27+,28?/m0/s1.
What are the key properties of (2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[2-[(1S)-1-(2-oxopyrimidin-1-yl)ethyl]-3H-benzimidazol-5-yl]methyl]pyrrolidine-1-carboxylic acid?
(2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[2-[(1S)-1-(2-oxopyrimidin-1-yl)ethyl]-3H-benzimidazol-5-yl]methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 587.80 g/mol, XLogP of 6.55, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[2-[(1S)-1-(2-oxopyrimidin-1-yl)ethyl]-3H-benzimidazol-5-yl]methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 71269571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).