(2S,3R,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methoxy]-1-[(1R,3R)-3-methoxycyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylic acid

C35H49NO6 — CID 140857362

IUPAC(2S,3R,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methoxy]-1-[(1R,3R)-3-methoxycyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C(C)(C)C)cc1CO[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@@H]2CCC[C@@H](OC)C2)[C@H]1c1ccccc1
InChIInChI=1S/C35H49NO6/c1-34(2,3)25-17-18-27(41-8)24(19-25)21-42-31-28(35(4,5)6)30(33(38)39)36(29(31)22-13-10-9-11-14-22)32(37)23-15-12-16-26(20-23)40-7/h9-11,13-14,17-19,23,26,28-31H,12,15-16,20-21H2,1-8H3,(H,38,39)/t23-,26-,28-,29+,30+,31+/m1/s1
InChIKeyOZXVWJMEDTYACV-ORRYPCBVSA-N
MW579.78 g/mol
LogP6.78
Rot. Bonds8

About (2S,3R,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methoxy]-1-[(1R,3R)-3-methoxycyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylic acid

(2S,3R,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methoxy]-1-[(1R,3R)-3-methoxycyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylic acid (PubChem CID 140857362) has the molecular formula C35H49NO6 and a molecular weight of 579.78 g/mol. Its IUPAC name is (2S,3R,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methoxy]-1-[(1R,3R)-3-methoxycyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methoxy]-1-[(1R,3R)-3-methoxycyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylic acid
PubChem CID140857362
Molecular FormulaC35H49NO6
Molecular Weight579.78 g/mol
Exact Mass579.36
IUPAC Name(2S,3R,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methoxy]-1-[(1R,3R)-3-methoxycyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C(C)(C)C)cc1CO[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@@H]2CCC[C@@H](OC)C2)[C@H]1c1ccccc1
InChIInChI=1S/C35H49NO6/c1-34(2,3)25-17-18-27(41-8)24(19-25)21-42-31-28(35(4,5)6)30(33(38)39)36(29(31)22-13-10-9-11-14-22)32(37)23-15-12-16-26(20-23)40-7/h9-11,13-14,17-19,23,26,28-31H,12,15-16,20-21H2,1-8H3,(H,38,39)/t23-,26-,28-,29+,30+,31+/m1/s1
InChIKeyOZXVWJMEDTYACV-ORRYPCBVSA-N
XLogP6.78
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.78
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,3R,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methoxy]-1-[(1R,3R)-3-methoxycyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methoxy]-1-[(1R,3R)-3-methoxycyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3R,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methoxy]-1-[(1R,3R)-3-methoxycyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylic acid (CID 140857362) is (2S,3R,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methoxy]-1-[(1R,3R)-3-methoxycyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methoxy]-1-[(1R,3R)-3-methoxycyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3R,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methoxy]-1-[(1R,3R)-3-methoxycyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylic acid is COc1ccc(C(C)(C)C)cc1CO[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@@H]2CCC[C@@H](OC)C2)[C@H]1c1ccccc1.
What is the InChIKey of (2S,3R,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methoxy]-1-[(1R,3R)-3-methoxycyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylic acid?
The InChIKey is OZXVWJMEDTYACV-ORRYPCBVSA-N. The full InChI is InChI=1S/C35H49NO6/c1-34(2,3)25-17-18-27(41-8)24(19-25)21-42-31-28(35(4,5)6)30(33(38)39)36(29(31)22-13-10-9-11-14-22)32(37)23-15-12-16-26(20-23)40-7/h9-11,13-14,17-19,23,26,28-31H,12,15-16,20-21H2,1-8H3,(H,38,39)/t23-,26-,28-,29+,30+,31+/m1/s1.
What are the key properties of (2S,3R,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methoxy]-1-[(1R,3R)-3-methoxycyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylic acid?
(2S,3R,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methoxy]-1-[(1R,3R)-3-methoxycyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 579.78 g/mol, XLogP of 6.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methoxy]-1-[(1R,3R)-3-methoxycyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140857362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).