2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3-carbamoylbenzoyl)amino]-3-(3,5-difluorophenyl)propyl]-4-hydroxy-4-phenylpyrrolidine-1-carboxylic acid

C34H41F2N3O6Si — CID 67317056

IUPAC2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3-carbamoylbenzoyl)amino]-3-(3,5-difluorophenyl)propyl]-4-hydroxy-4-phenylpyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)O[C@H](C1CC(O)(c2ccccc2)CN1C(=O)O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1cccc(C(N)=O)c1
InChIInChI=1S/C34H41F2N3O6Si/c1-33(2,3)46(4,5)45-29(28-19-34(44,20-39(28)32(42)43)24-12-7-6-8-13-24)27(16-21-14-25(35)18-26(36)15-21)38-31(41)23-11-9-10-22(17-23)30(37)40/h6-15,17-18,27-29,44H,16,19-20H2,1-5H3,(H2,37,40)(H,38,41)(H,42,43)/t27-,28?,29-,34?/m0/s1
InChIKeyIUFKYXKWTYJOMY-JZRYINAGSA-N
MW653.80 g/mol
LogP5.44
Rot. Bonds10

About 2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3-carbamoylbenzoyl)amino]-3-(3,5-difluorophenyl)propyl]-4-hydroxy-4-phenylpyrrolidine-1-carboxylic acid

2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3-carbamoylbenzoyl)amino]-3-(3,5-difluorophenyl)propyl]-4-hydroxy-4-phenylpyrrolidine-1-carboxylic acid (PubChem CID 67317056) has the molecular formula C34H41F2N3O6Si and a molecular weight of 653.80 g/mol. Its IUPAC name is 2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3-carbamoylbenzoyl)amino]-3-(3,5-difluorophenyl)propyl]-4-hydroxy-4-phenylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3-carbamoylbenzoyl)amino]-3-(3,5-difluorophenyl)propyl]-4-hydroxy-4-phenylpyrrolidine-1-carboxylic acid
PubChem CID67317056
Molecular FormulaC34H41F2N3O6Si
Molecular Weight653.80 g/mol
Exact Mass653.27
IUPAC Name2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3-carbamoylbenzoyl)amino]-3-(3,5-difluorophenyl)propyl]-4-hydroxy-4-phenylpyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)O[C@H](C1CC(O)(c2ccccc2)CN1C(=O)O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1cccc(C(N)=O)c1
InChIInChI=1S/C34H41F2N3O6Si/c1-33(2,3)46(4,5)45-29(28-19-34(44,20-39(28)32(42)43)24-12-7-6-8-13-24)27(16-21-14-25(35)18-26(36)15-21)38-31(41)23-11-9-10-22(17-23)30(37)40/h6-15,17-18,27-29,44H,16,19-20H2,1-5H3,(H2,37,40)(H,38,41)(H,42,43)/t27-,28?,29-,34?/m0/s1
InChIKeyIUFKYXKWTYJOMY-JZRYINAGSA-N
XLogP5.44
TPSA142.19 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.80
LogP ≤ 55.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3-carbamoylbenzoyl)amino]-3-(3,5-difluorophenyl)propyl]-4-hydroxy-4-phenylpyrrolidine-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 2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3-carbamoylbenzoyl)amino]-3-(3,5-difluorophenyl)propyl]-4-hydroxy-4-phenylpyrrolidine-1-carboxylic acid?
The IUPAC name of 2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3-carbamoylbenzoyl)amino]-3-(3,5-difluorophenyl)propyl]-4-hydroxy-4-phenylpyrrolidine-1-carboxylic acid (CID 67317056) is 2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3-carbamoylbenzoyl)amino]-3-(3,5-difluorophenyl)propyl]-4-hydroxy-4-phenylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3-carbamoylbenzoyl)amino]-3-(3,5-difluorophenyl)propyl]-4-hydroxy-4-phenylpyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3-carbamoylbenzoyl)amino]-3-(3,5-difluorophenyl)propyl]-4-hydroxy-4-phenylpyrrolidine-1-carboxylic acid is CC(C)(C)[Si](C)(C)O[C@H](C1CC(O)(c2ccccc2)CN1C(=O)O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1cccc(C(N)=O)c1.
What is the InChIKey of 2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3-carbamoylbenzoyl)amino]-3-(3,5-difluorophenyl)propyl]-4-hydroxy-4-phenylpyrrolidine-1-carboxylic acid?
The InChIKey is IUFKYXKWTYJOMY-JZRYINAGSA-N. The full InChI is InChI=1S/C34H41F2N3O6Si/c1-33(2,3)46(4,5)45-29(28-19-34(44,20-39(28)32(42)43)24-12-7-6-8-13-24)27(16-21-14-25(35)18-26(36)15-21)38-31(41)23-11-9-10-22(17-23)30(37)40/h6-15,17-18,27-29,44H,16,19-20H2,1-5H3,(H2,37,40)(H,38,41)(H,42,43)/t27-,28?,29-,34?/m0/s1.
What are the key properties of 2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3-carbamoylbenzoyl)amino]-3-(3,5-difluorophenyl)propyl]-4-hydroxy-4-phenylpyrrolidine-1-carboxylic acid?
2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3-carbamoylbenzoyl)amino]-3-(3,5-difluorophenyl)propyl]-4-hydroxy-4-phenylpyrrolidine-1-carboxylic acid has a molecular weight of 653.80 g/mol, XLogP of 5.44, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3-carbamoylbenzoyl)amino]-3-(3,5-difluorophenyl)propyl]-4-hydroxy-4-phenylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 67317056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).