(2S,3S,4S,5S)-3-tert-butyl-1-[(1R)-3,3-difluorocyclohexanecarbonyl]-4-[(2-methoxy-5-trimethylsilyl-3-pyridinyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid

C32H45F2N3O4Si — CID 140859371

IUPAC(2S,3S,4S,5S)-3-tert-butyl-1-[(1R)-3,3-difluorocyclohexanecarbonyl]-4-[(2-methoxy-5-trimethylsilyl-3-pyridinyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid
SMILESCOc1ncc([Si](C)(C)C)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@@H]2CCCC(F)(F)C2)[C@H]1c1ccccc1
InChIInChI=1S/C32H45F2N3O4Si/c1-31(2,3)24-25(35-18-22-16-23(42(5,6)7)19-36-28(22)41-4)26(20-12-9-8-10-13-20)37(27(24)30(39)40)29(38)21-14-11-15-32(33,34)17-21/h8-10,12-13,16,19,21,24-27,35H,11,14-15,17-18H2,1-7H3,(H,39,40)/t21-,24+,25+,26+,27+/m1/s1
InChIKeyJISMNIDBHOXSQU-FFXRMZKPSA-N
MW601.81 g/mol
LogP5.62
Rot. Bonds8

About (2S,3S,4S,5S)-3-tert-butyl-1-[(1R)-3,3-difluorocyclohexanecarbonyl]-4-[(2-methoxy-5-trimethylsilyl-3-pyridinyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid

(2S,3S,4S,5S)-3-tert-butyl-1-[(1R)-3,3-difluorocyclohexanecarbonyl]-4-[(2-methoxy-5-trimethylsilyl-3-pyridinyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid (PubChem CID 140859371) has the molecular formula C32H45F2N3O4Si and a molecular weight of 601.81 g/mol. Its IUPAC name is (2S,3S,4S,5S)-3-tert-butyl-1-[(1R)-3,3-difluorocyclohexanecarbonyl]-4-[(2-methoxy-5-trimethylsilyl-3-pyridinyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5S)-3-tert-butyl-1-[(1R)-3,3-difluorocyclohexanecarbonyl]-4-[(2-methoxy-5-trimethylsilyl-3-pyridinyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid
PubChem CID140859371
Molecular FormulaC32H45F2N3O4Si
Molecular Weight601.81 g/mol
Exact Mass601.31
IUPAC Name(2S,3S,4S,5S)-3-tert-butyl-1-[(1R)-3,3-difluorocyclohexanecarbonyl]-4-[(2-methoxy-5-trimethylsilyl-3-pyridinyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid
SMILESCOc1ncc([Si](C)(C)C)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@@H]2CCCC(F)(F)C2)[C@H]1c1ccccc1
InChIInChI=1S/C32H45F2N3O4Si/c1-31(2,3)24-25(35-18-22-16-23(42(5,6)7)19-36-28(22)41-4)26(20-12-9-8-10-13-20)37(27(24)30(39)40)29(38)21-14-11-15-32(33,34)17-21/h8-10,12-13,16,19,21,24-27,35H,11,14-15,17-18H2,1-7H3,(H,39,40)/t21-,24+,25+,26+,27+/m1/s1
InChIKeyJISMNIDBHOXSQU-FFXRMZKPSA-N
XLogP5.62
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.81
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,3S,4S,5S)-3-tert-butyl-1-[(1R)-3,3-difluorocyclohexanecarbonyl]-4-[(2-methoxy-5-trimethylsilyl-3-pyridinyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-3-tert-butyl-1-[(1R)-3,3-difluorocyclohexanecarbonyl]-4-[(2-methoxy-5-trimethylsilyl-3-pyridinyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5S)-3-tert-butyl-1-[(1R)-3,3-difluorocyclohexanecarbonyl]-4-[(2-methoxy-5-trimethylsilyl-3-pyridinyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid (CID 140859371) is (2S,3S,4S,5S)-3-tert-butyl-1-[(1R)-3,3-difluorocyclohexanecarbonyl]-4-[(2-methoxy-5-trimethylsilyl-3-pyridinyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5S)-3-tert-butyl-1-[(1R)-3,3-difluorocyclohexanecarbonyl]-4-[(2-methoxy-5-trimethylsilyl-3-pyridinyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5S)-3-tert-butyl-1-[(1R)-3,3-difluorocyclohexanecarbonyl]-4-[(2-methoxy-5-trimethylsilyl-3-pyridinyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid is COc1ncc([Si](C)(C)C)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@@H]2CCCC(F)(F)C2)[C@H]1c1ccccc1.
What is the InChIKey of (2S,3S,4S,5S)-3-tert-butyl-1-[(1R)-3,3-difluorocyclohexanecarbonyl]-4-[(2-methoxy-5-trimethylsilyl-3-pyridinyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid?
The InChIKey is JISMNIDBHOXSQU-FFXRMZKPSA-N. The full InChI is InChI=1S/C32H45F2N3O4Si/c1-31(2,3)24-25(35-18-22-16-23(42(5,6)7)19-36-28(22)41-4)26(20-12-9-8-10-13-20)37(27(24)30(39)40)29(38)21-14-11-15-32(33,34)17-21/h8-10,12-13,16,19,21,24-27,35H,11,14-15,17-18H2,1-7H3,(H,39,40)/t21-,24+,25+,26+,27+/m1/s1.
What are the key properties of (2S,3S,4S,5S)-3-tert-butyl-1-[(1R)-3,3-difluorocyclohexanecarbonyl]-4-[(2-methoxy-5-trimethylsilyl-3-pyridinyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid?
(2S,3S,4S,5S)-3-tert-butyl-1-[(1R)-3,3-difluorocyclohexanecarbonyl]-4-[(2-methoxy-5-trimethylsilyl-3-pyridinyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 601.81 g/mol, XLogP of 5.62, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S)-3-tert-butyl-1-[(1R)-3,3-difluorocyclohexanecarbonyl]-4-[(2-methoxy-5-trimethylsilyl-3-pyridinyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140859371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).