(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(2-methoxy-5-trimethylsilylphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid

C33H48N2O4Si — CID 140859382

IUPAC(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(2-methoxy-5-trimethylsilylphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid
SMILESCOc1ccc([Si](C)(C)C)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C2CCCCC2)[C@H]1c1ccccc1
InChIInChI=1S/C33H48N2O4Si/c1-33(2,3)27-28(34-21-24-20-25(40(5,6)7)18-19-26(24)39-4)29(22-14-10-8-11-15-22)35(30(27)32(37)38)31(36)23-16-12-9-13-17-23/h8,10-11,14-15,18-20,23,27-30,34H,9,12-13,16-17,21H2,1-7H3,(H,37,38)/t27-,28-,29-,30-/m0/s1
InChIKeyWMZWFKONEOPPCJ-KRCBVYEFSA-N
MW564.84 g/mol
LogP5.98
Rot. Bonds8

About (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(2-methoxy-5-trimethylsilylphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid

(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(2-methoxy-5-trimethylsilylphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid (PubChem CID 140859382) has the molecular formula C33H48N2O4Si and a molecular weight of 564.84 g/mol. Its IUPAC name is (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(2-methoxy-5-trimethylsilylphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(2-methoxy-5-trimethylsilylphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid
PubChem CID140859382
Molecular FormulaC33H48N2O4Si
Molecular Weight564.84 g/mol
Exact Mass564.34
IUPAC Name(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(2-methoxy-5-trimethylsilylphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid
SMILESCOc1ccc([Si](C)(C)C)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C2CCCCC2)[C@H]1c1ccccc1
InChIInChI=1S/C33H48N2O4Si/c1-33(2,3)27-28(34-21-24-20-25(40(5,6)7)18-19-26(24)39-4)29(22-14-10-8-11-15-22)35(30(27)32(37)38)31(36)23-16-12-9-13-17-23/h8,10-11,14-15,18-20,23,27-30,34H,9,12-13,16-17,21H2,1-7H3,(H,37,38)/t27-,28-,29-,30-/m0/s1
InChIKeyWMZWFKONEOPPCJ-KRCBVYEFSA-N
XLogP5.98
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.84
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(2-methoxy-5-trimethylsilylphenyl)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-(cyclohexanecarbonyl)-4-[(2-methoxy-5-trimethylsilylphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(2-methoxy-5-trimethylsilylphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid (CID 140859382) is (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(2-methoxy-5-trimethylsilylphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(2-methoxy-5-trimethylsilylphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(2-methoxy-5-trimethylsilylphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid is COc1ccc([Si](C)(C)C)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C2CCCCC2)[C@H]1c1ccccc1.
What is the InChIKey of (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(2-methoxy-5-trimethylsilylphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid?
The InChIKey is WMZWFKONEOPPCJ-KRCBVYEFSA-N. The full InChI is InChI=1S/C33H48N2O4Si/c1-33(2,3)27-28(34-21-24-20-25(40(5,6)7)18-19-26(24)39-4)29(22-14-10-8-11-15-22)35(30(27)32(37)38)31(36)23-16-12-9-13-17-23/h8,10-11,14-15,18-20,23,27-30,34H,9,12-13,16-17,21H2,1-7H3,(H,37,38)/t27-,28-,29-,30-/m0/s1.
What are the key properties of (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(2-methoxy-5-trimethylsilylphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid?
(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(2-methoxy-5-trimethylsilylphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 564.84 g/mol, XLogP of 5.98, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(2-methoxy-5-trimethylsilylphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140859382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).