(2S,5R)-2-[[4-[2-(2-amino-1,3-thiazol-4-yl)propanoylamino]phenyl]methyl]-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(3-fluorophenyl)methyl]pyrrolidine-1-carboxylic acid

C31H41FN4O4SSi — CID 88855698

IUPAC(2S,5R)-2-[[4-[2-(2-amino-1,3-thiazol-4-yl)propanoylamino]phenyl]methyl]-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(3-fluorophenyl)methyl]pyrrolidine-1-carboxylic acid
SMILESCC(C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c3cccc(F)c3)N2C(=O)O)cc1)c1csc(N)n1
InChIInChI=1S/C31H41FN4O4SSi/c1-19(25-18-41-29(33)35-25)28(37)34-23-12-10-20(11-13-23)16-24-14-15-26(36(24)30(38)39)27(21-8-7-9-22(32)17-21)40-42(5,6)31(2,3)4/h7-13,17-19,24,26-27H,14-16H2,1-6H3,(H2,33,35)(H,34,37)(H,38,39)/t19?,24-,26+,27+/m0/s1
InChIKeyDTIRVZXWDAKTNB-NOQWFPTDSA-N
MW612.84 g/mol
LogP7.42
Rot. Bonds9

About (2S,5R)-2-[[4-[2-(2-amino-1,3-thiazol-4-yl)propanoylamino]phenyl]methyl]-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(3-fluorophenyl)methyl]pyrrolidine-1-carboxylic acid

(2S,5R)-2-[[4-[2-(2-amino-1,3-thiazol-4-yl)propanoylamino]phenyl]methyl]-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(3-fluorophenyl)methyl]pyrrolidine-1-carboxylic acid (PubChem CID 88855698) has the molecular formula C31H41FN4O4SSi and a molecular weight of 612.84 g/mol. Its IUPAC name is (2S,5R)-2-[[4-[2-(2-amino-1,3-thiazol-4-yl)propanoylamino]phenyl]methyl]-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(3-fluorophenyl)methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-2-[[4-[2-(2-amino-1,3-thiazol-4-yl)propanoylamino]phenyl]methyl]-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(3-fluorophenyl)methyl]pyrrolidine-1-carboxylic acid
PubChem CID88855698
Molecular FormulaC31H41FN4O4SSi
Molecular Weight612.84 g/mol
Exact Mass612.26
IUPAC Name(2S,5R)-2-[[4-[2-(2-amino-1,3-thiazol-4-yl)propanoylamino]phenyl]methyl]-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(3-fluorophenyl)methyl]pyrrolidine-1-carboxylic acid
SMILESCC(C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c3cccc(F)c3)N2C(=O)O)cc1)c1csc(N)n1
InChIInChI=1S/C31H41FN4O4SSi/c1-19(25-18-41-29(33)35-25)28(37)34-23-12-10-20(11-13-23)16-24-14-15-26(36(24)30(38)39)27(21-8-7-9-22(32)17-21)40-42(5,6)31(2,3)4/h7-13,17-19,24,26-27H,14-16H2,1-6H3,(H2,33,35)(H,34,37)(H,38,39)/t19?,24-,26+,27+/m0/s1
InChIKeyDTIRVZXWDAKTNB-NOQWFPTDSA-N
XLogP7.42
TPSA117.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.84
LogP ≤ 57.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,5R)-2-[[4-[2-(2-amino-1,3-thiazol-4-yl)propanoylamino]phenyl]methyl]-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(3-fluorophenyl)methyl]pyrrolidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-[[4-[2-(2-amino-1,3-thiazol-4-yl)propanoylamino]phenyl]methyl]-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(3-fluorophenyl)methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,5R)-2-[[4-[2-(2-amino-1,3-thiazol-4-yl)propanoylamino]phenyl]methyl]-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(3-fluorophenyl)methyl]pyrrolidine-1-carboxylic acid (CID 88855698) is (2S,5R)-2-[[4-[2-(2-amino-1,3-thiazol-4-yl)propanoylamino]phenyl]methyl]-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(3-fluorophenyl)methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,5R)-2-[[4-[2-(2-amino-1,3-thiazol-4-yl)propanoylamino]phenyl]methyl]-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(3-fluorophenyl)methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,5R)-2-[[4-[2-(2-amino-1,3-thiazol-4-yl)propanoylamino]phenyl]methyl]-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(3-fluorophenyl)methyl]pyrrolidine-1-carboxylic acid is CC(C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c3cccc(F)c3)N2C(=O)O)cc1)c1csc(N)n1.
What is the InChIKey of (2S,5R)-2-[[4-[2-(2-amino-1,3-thiazol-4-yl)propanoylamino]phenyl]methyl]-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(3-fluorophenyl)methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is DTIRVZXWDAKTNB-NOQWFPTDSA-N. The full InChI is InChI=1S/C31H41FN4O4SSi/c1-19(25-18-41-29(33)35-25)28(37)34-23-12-10-20(11-13-23)16-24-14-15-26(36(24)30(38)39)27(21-8-7-9-22(32)17-21)40-42(5,6)31(2,3)4/h7-13,17-19,24,26-27H,14-16H2,1-6H3,(H2,33,35)(H,34,37)(H,38,39)/t19?,24-,26+,27+/m0/s1.
What are the key properties of (2S,5R)-2-[[4-[2-(2-amino-1,3-thiazol-4-yl)propanoylamino]phenyl]methyl]-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(3-fluorophenyl)methyl]pyrrolidine-1-carboxylic acid?
(2S,5R)-2-[[4-[2-(2-amino-1,3-thiazol-4-yl)propanoylamino]phenyl]methyl]-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(3-fluorophenyl)methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 612.84 g/mol, XLogP of 7.42, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-[[4-[2-(2-amino-1,3-thiazol-4-yl)propanoylamino]phenyl]methyl]-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(3-fluorophenyl)methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 88855698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).