(2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-[2-(3-fluorophenoxy)propanoyl]-5-phenylpyrrolidine-2-carboxylic acid

C36H45FN2O5 — CID 140858885

IUPAC(2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-[2-(3-fluorophenoxy)propanoyl]-5-phenylpyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C(C)(C)C)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C(C)Oc2cccc(F)c2)[C@H]1c1ccccc1
InChIInChI=1S/C36H45FN2O5/c1-22(44-27-16-12-15-26(37)20-27)33(40)39-31(23-13-10-9-11-14-23)30(29(36(5,6)7)32(39)34(41)42)38-21-24-19-25(35(2,3)4)17-18-28(24)43-8/h9-20,22,29-32,38H,21H2,1-8H3,(H,41,42)/t22?,29-,30-,31-,32-/m0/s1
InChIKeyFUBZXALNACDATR-YTRMHDLOSA-N
MW604.76 g/mol
LogP6.76
Rot. Bonds9

About (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-[2-(3-fluorophenoxy)propanoyl]-5-phenylpyrrolidine-2-carboxylic acid

(2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-[2-(3-fluorophenoxy)propanoyl]-5-phenylpyrrolidine-2-carboxylic acid (PubChem CID 140858885) has the molecular formula C36H45FN2O5 and a molecular weight of 604.76 g/mol. Its IUPAC name is (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-[2-(3-fluorophenoxy)propanoyl]-5-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-[2-(3-fluorophenoxy)propanoyl]-5-phenylpyrrolidine-2-carboxylic acid
PubChem CID140858885
Molecular FormulaC36H45FN2O5
Molecular Weight604.76 g/mol
Exact Mass604.33
IUPAC Name(2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-[2-(3-fluorophenoxy)propanoyl]-5-phenylpyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C(C)(C)C)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C(C)Oc2cccc(F)c2)[C@H]1c1ccccc1
InChIInChI=1S/C36H45FN2O5/c1-22(44-27-16-12-15-26(37)20-27)33(40)39-31(23-13-10-9-11-14-23)30(29(36(5,6)7)32(39)34(41)42)38-21-24-19-25(35(2,3)4)17-18-28(24)43-8/h9-20,22,29-32,38H,21H2,1-8H3,(H,41,42)/t22?,29-,30-,31-,32-/m0/s1
InChIKeyFUBZXALNACDATR-YTRMHDLOSA-N
XLogP6.76
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.76
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-[2-(3-fluorophenoxy)propanoyl]-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-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-[2-(3-fluorophenoxy)propanoyl]-5-phenylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-[2-(3-fluorophenoxy)propanoyl]-5-phenylpyrrolidine-2-carboxylic acid (CID 140858885) is (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-[2-(3-fluorophenoxy)propanoyl]-5-phenylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-[2-(3-fluorophenoxy)propanoyl]-5-phenylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-[2-(3-fluorophenoxy)propanoyl]-5-phenylpyrrolidine-2-carboxylic acid is COc1ccc(C(C)(C)C)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C(C)Oc2cccc(F)c2)[C@H]1c1ccccc1.
What is the InChIKey of (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-[2-(3-fluorophenoxy)propanoyl]-5-phenylpyrrolidine-2-carboxylic acid?
The InChIKey is FUBZXALNACDATR-YTRMHDLOSA-N. The full InChI is InChI=1S/C36H45FN2O5/c1-22(44-27-16-12-15-26(37)20-27)33(40)39-31(23-13-10-9-11-14-23)30(29(36(5,6)7)32(39)34(41)42)38-21-24-19-25(35(2,3)4)17-18-28(24)43-8/h9-20,22,29-32,38H,21H2,1-8H3,(H,41,42)/t22?,29-,30-,31-,32-/m0/s1.
What are the key properties of (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-[2-(3-fluorophenoxy)propanoyl]-5-phenylpyrrolidine-2-carboxylic acid?
(2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-[2-(3-fluorophenoxy)propanoyl]-5-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 604.76 g/mol, XLogP of 6.76, 9 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-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-[2-(3-fluorophenoxy)propanoyl]-5-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140858885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).